1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

C60H74N12O3S2 — CID 158791651

IUPAC1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.CN1CCNCC1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C30H36N6OS.C25H26N4O2S.C5H12N2/c1-34-14-16-36(17-15-34)30(37)29-19-23-7-6-22(18-28(23)38-29)26-20-27(24-21-31-10-8-25(24)33-26)32-9-5-13-35-11-3-2-4-12-35;30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29;1-7-4-2-6-3-5-7/h6-8,10,18-21H,2-5,9,11-17H2,1H3,(H,32,33);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);6H,2-5H2,1H3
InChIKeyISISZRSBCLRZIX-UHFFFAOYSA-N
MW1075.47 g/mol
LogP10.21
Rot. Bonds14

About 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 158791651) has the molecular formula C60H74N12O3S2 and a molecular weight of 1075.47 g/mol. Its IUPAC name is 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
PubChem CID158791651
Molecular FormulaC60H74N12O3S2
Molecular Weight1075.47 g/mol
Exact Mass1074.54
IUPAC Name1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.CN1CCNCC1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C30H36N6OS.C25H26N4O2S.C5H12N2/c1-34-14-16-36(17-15-34)30(37)29-19-23-7-6-22(18-28(23)38-29)26-20-27(24-21-31-10-8-25(24)33-26)32-9-5-13-35-11-3-2-4-12-35;30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29;1-7-4-2-6-3-5-7/h6-8,10,18-21H,2-5,9,11-17H2,1H3,(H,32,33);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);6H,2-5H2,1H3
InChIKeyISISZRSBCLRZIX-UHFFFAOYSA-N
XLogP10.21
TPSA158.22 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.47
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[[4-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-piperidine-4-carbonyl]amino]-3-methyl-benzothiophene-2-carboxylic acid
CID 54581773
5-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-3-carbonyl]amino]-3-methyl-benzothiophene-2-carboxylic acid
CID 54586633
5-[[4-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-piperidine-4-carbonyl]amino]benzothiophene-2-carboxylic acid
CID 54586634
N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-6-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-2-carboxylic acid;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 161116351
5-[1-[[1-(Quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
CID 58306611
8-[5-[2-(Diethylamino)ethylcarbamoyl]thiophen-2-yl]-1,6-naphthyridine-2-carboxylic acid
CID 69101500
8-[5-[2-(Dimethylamino)ethylcarbamoyl]thiophen-2-yl]-1,6-naphthyridine-2-carboxylic acid
CID 69101705
Methyl 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate
CID 135371603
(4-Methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
CID 135371942
Piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
CID 135372040
(4-Ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
CID 135372067
N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
CID 135372107

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (CID 158791651) is 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is CN1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.CN1CCNCC1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.
What is the InChIKey of 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ISISZRSBCLRZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6OS.C25H26N4O2S.C5H12N2/c1-34-14-16-36(17-15-34)30(37)29-19-23-7-6-22(18-28(23)38-29)26-20-27(24-21-31-10-8-25(24)33-26)32-9-5-13-35-11-3-2-4-12-35;30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29;1-7-4-2-6-3-5-7/h6-8,10,18-21H,2-5,9,11-17H2,1H3,(H,32,33);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);6H,2-5H2,1H3.
What are the key properties of 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 1075.47 g/mol, XLogP of 10.21, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazine;(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158791651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).