2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H28N4O3S — CID 53188131

IUPAC2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)cc1
InChIInChI=1S/C22H28N4O3S/c1-15(27)25-9-11-26(12-10-25)22-24-19-8-5-17(13-20(19)30-22)21(28)23-14-16-3-6-18(29-2)7-4-16/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,23,28)
InChIKeyHFOZVMCKAFYEBB-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.24
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188131) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188131
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)cc1
InChIInChI=1S/C22H28N4O3S/c1-15(27)25-9-11-26(12-10-25)22-24-19-8-5-17(13-20(19)30-22)21(28)23-14-16-3-6-18(29-2)7-4-16/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,23,28)
InChIKeyHFOZVMCKAFYEBB-UHFFFAOYSA-N
XLogP2.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 662484
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945485
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46183947
4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
CID 88561625
N-(4-methoxybenzyl)-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096818
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 2478586
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
CID 16011089
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 16011091
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57400008
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 662449
3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597321
4-methoxy-3-methyl-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide
CID 56598840

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188131) is 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is COc1ccc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)cc1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is HFOZVMCKAFYEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15(27)25-9-11-26(12-10-25)22-24-19-8-5-17(13-20(19)30-22)21(28)23-14-16-3-6-18(29-2)7-4-16/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,23,28).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).