2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid

C30H36N4O5S2 — CID 174556517

IUPAC2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C30H36N4O5S2/c1-3-27(34-16-14-33(2)15-17-34)41(38,39)23-11-8-21(9-12-23)24(18-20-6-4-5-7-20)28(35)32-30-31-25-13-10-22(29(36)37)19-26(25)40-30/h3,8-13,19-20,24,27H,1,4-7,14-18H2,2H3,(H,36,37)(H,31,32,35)
InChIKeyQUHDAONEFMQTEV-UHFFFAOYSA-N
MW596.78 g/mol
LogP4.83
Rot. Bonds10

About 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid

2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 174556517) has the molecular formula C30H36N4O5S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID174556517
Molecular FormulaC30H36N4O5S2
Molecular Weight596.78 g/mol
Exact Mass596.21
IUPAC Name2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C30H36N4O5S2/c1-3-27(34-16-14-33(2)15-17-34)41(38,39)23-11-8-21(9-12-23)24(18-20-6-4-5-7-20)28(35)32-30-31-25-13-10-22(29(36)37)19-26(25)40-30/h3,8-13,19-20,24,27H,1,4-7,14-18H2,2H3,(H,36,37)(H,31,32,35)
InChIKeyQUHDAONEFMQTEV-UHFFFAOYSA-N
XLogP4.83
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.78
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid
CID 174556497
3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 174556459
(2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541932
(2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541958
(2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541743
3-cyclopentyl-2-[4-[cyclopropyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
CID 11642856
(2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541899
2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide
CID 91604094
3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 141167514
(2R)-3-cyclopentyl-2-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)sulfonyl]phenyl]-N-[5-(4-methylpiperazin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]propanamide
CID 87542027
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 3229460
3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
CID 122655237

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 174556517) is 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid is C=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is QUHDAONEFMQTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S2/c1-3-27(34-16-14-33(2)15-17-34)41(38,39)23-11-8-21(9-12-23)24(18-20-6-4-5-7-20)28(35)32-30-31-25-13-10-22(29(36)37)19-26(25)40-30/h3,8-13,19-20,24,27H,1,4-7,14-18H2,2H3,(H,36,37)(H,31,32,35).
What are the key properties of 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 596.78 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 174556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).