2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C88H95N15O7S6 — CID 157192493

IUPAC2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCOCC1
InChIInChI=1S/C30H33N5O2S2.C29H31N5O3S2.C29H31N5O2S2/c1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29;1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28;1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37);2-4,6-9H,5,10-18H2,1H3,(H,30,32,36);2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36)
InChIKeyAPWCMCJFIPQAFO-UHFFFAOYSA-N
MW1667.23 g/mol
LogP17.02
Rot. Bonds24

About 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 157192493) has the molecular formula C88H95N15O7S6 and a molecular weight of 1667.23 g/mol. Its IUPAC name is 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID157192493
Molecular FormulaC88H95N15O7S6
Molecular Weight1667.23 g/mol
Exact Mass1665.59
IUPAC Name2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCOCC1
InChIInChI=1S/C30H33N5O2S2.C29H31N5O3S2.C29H31N5O2S2/c1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29;1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28;1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37);2-4,6-9H,5,10-18H2,1H3,(H,30,32,36);2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36)
InChIKeyAPWCMCJFIPQAFO-UHFFFAOYSA-N
XLogP17.02
TPSA244.52 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.23
LogP ≤ 517.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 157519236
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-[2-[3-fluoro-4-[[(2S)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 159592594
2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88858088
2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88858090
2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88858091
2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88858113
7-(1,3-Benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 89394205
7-(1,3-Benzothiazol-2-yl)-18-[1-[2,2-bis[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxymethyl]butoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 89394258
2-cyclohexyl-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylacetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-piperidin-4-ylacetamide
CID 157127655
ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
CID 159165854
1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one;1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one;1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[3-(4-methylpiperazin-1-yl)propylamino]-4-oxo-N-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide;1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one;1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one
CID 159196280
2-(4-acetylpiperazin-1-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 159821997

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 157192493) is 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCOCC1.
What is the InChIKey of 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is APWCMCJFIPQAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S2.C29H31N5O3S2.C29H31N5O2S2/c1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29;1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28;1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37);2-4,6-9H,5,10-18H2,1H3,(H,30,32,36);2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36).
What are the key properties of 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1667.23 g/mol, XLogP of 17.02, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 157192493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).