3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid

C23H27ClN6O6S3 — CID 122506838

IUPAC3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCN(Cc1ccc(Cl)s1)c1nc(C2CCCN(S(=O)(=O)N3CCC(O)C3)C2C(=O)O)nn1C(=O)c1cccs1
InChIInChI=1S/C23H27ClN6O6S3/c1-27(13-15-6-7-18(24)38-15)23-25-20(26-30(23)21(32)17-5-3-11-37-17)16-4-2-9-29(19(16)22(33)34)39(35,36)28-10-8-14(31)12-28/h3,5-7,11,14,16,19,31H,2,4,8-10,12-13H2,1H3,(H,33,34)
InChIKeyCTKUBANEWKEPGT-UHFFFAOYSA-N
MW615.16 g/mol
LogP2.32
Rot. Bonds8

About 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid

3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 122506838) has the molecular formula C23H27ClN6O6S3 and a molecular weight of 615.16 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid
PubChem CID122506838
Molecular FormulaC23H27ClN6O6S3
Molecular Weight615.16 g/mol
Exact Mass614.08
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCN(Cc1ccc(Cl)s1)c1nc(C2CCCN(S(=O)(=O)N3CCC(O)C3)C2C(=O)O)nn1C(=O)c1cccs1
InChIInChI=1S/C23H27ClN6O6S3/c1-27(13-15-6-7-18(24)38-15)23-25-20(26-30(23)21(32)17-5-3-11-37-17)16-4-2-9-29(19(16)22(33)34)39(35,36)28-10-8-14(31)12-28/h3,5-7,11,14,16,19,31H,2,4,8-10,12-13H2,1H3,(H,33,34)
InChIKeyCTKUBANEWKEPGT-UHFFFAOYSA-N
XLogP2.32
TPSA149.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone
CID 140736706
[5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone
CID 175789154
2-[(2S)-1-piperidin-1-ylsulfonylpyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 97340121
N-ethyl-N-methyl-2-(2-oxo-2-thiophen-2-ylethyl)pyrrolidine-1-sulfonamide
CID 75448273
3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one
CID 122508988
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61439623
2-[(5-chlorothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042685
6-[(5-chlorothiophen-2-yl)methyl-methylamino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 61442236
(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
CID 122104892
(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8556076
2-[methyl-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119172478
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid (CID 122506838) is 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid is CN(Cc1ccc(Cl)s1)c1nc(C2CCCN(S(=O)(=O)N3CCC(O)C3)C2C(=O)O)nn1C(=O)c1cccs1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is CTKUBANEWKEPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O6S3/c1-27(13-15-6-7-18(24)38-15)23-25-20(26-30(23)21(32)17-5-3-11-37-17)16-4-2-9-29(19(16)22(33)34)39(35,36)28-10-8-14(31)12-28/h3,5-7,11,14,16,19,31H,2,4,8-10,12-13H2,1H3,(H,33,34).
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 615.16 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 122506838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).