1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

C23H24N4O4S3 — CID 67487153

IUPAC1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12
InChIInChI=1S/C23H24N4O4S3/c1-14-7-9-32-23(14)34(30,31)26-18-6-2-4-15-10-19(25-20(15)18)21-24-11-17(33-21)13-27-8-3-5-16(12-27)22(28)29/h2,4,6-7,9-11,16,25-26H,3,5,8,12-13H2,1H3,(H,28,29)
InChIKeyIAUQCYDIXFPVKI-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.76
Rot. Bonds7

About 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 67487153) has the molecular formula C23H24N4O4S3 and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID67487153
Molecular FormulaC23H24N4O4S3
Molecular Weight516.67 g/mol
Exact Mass516.10
IUPAC Name1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12
InChIInChI=1S/C23H24N4O4S3/c1-14-7-9-32-23(14)34(30,31)26-18-6-2-4-15-10-19(25-20(15)18)21-24-11-17(33-21)13-27-8-3-5-16(12-27)22(28)29/h2,4,6-7,9-11,16,25-26H,3,5,8,12-13H2,1H3,(H,28,29)
InChIKeyIAUQCYDIXFPVKI-UHFFFAOYSA-N
XLogP4.76
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59136075
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
CID 158461660
N-ethyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135728
2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 67486980
N,N-dimethyl-2-[4-[[2-[7-(propan-2-ylamino)-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 67766163
N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 59136133
N-propan-2-yl-N-[2-[5-[(3-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135996
N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
CID 45191889
(3S)-N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
CID 42592946
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide
CID 67486874
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 57476070

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (CID 67487153) is 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is Cc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12.
What is the InChIKey of 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is IAUQCYDIXFPVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S3/c1-14-7-9-32-23(14)34(30,31)26-18-6-2-4-15-10-19(25-20(15)18)21-24-11-17(33-21)13-27-8-3-5-16(12-27)22(28)29/h2,4,6-7,9-11,16,25-26H,3,5,8,12-13H2,1H3,(H,28,29).
What are the key properties of 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 516.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67487153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).