(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C21H29N5O2S2 — CID 55942682

IUPAC(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)n1C1CCCC1
InChIInChI=1S/C21H29N5O2S2/c1-29-21-24-23-18(26(21)15-7-2-3-8-15)11-4-12-22-19(27)16-9-5-13-25(16)20(28)17-10-6-14-30-17/h6,10,14-16H,2-5,7-9,11-13H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyKKQUROCQMKDLNW-INIZCTEOSA-N
MW447.63 g/mol
LogP3.53
Rot. Bonds8

About (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55942682) has the molecular formula C21H29N5O2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55942682
Molecular FormulaC21H29N5O2S2
Molecular Weight447.63 g/mol
Exact Mass447.18
IUPAC Name(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)n1C1CCCC1
InChIInChI=1S/C21H29N5O2S2/c1-29-21-24-23-18(26(21)15-7-2-3-8-15)11-4-12-22-19(27)16-9-5-13-25(16)20(28)17-10-6-14-30-17/h6,10,14-16H,2-5,7-9,11-13H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyKKQUROCQMKDLNW-INIZCTEOSA-N
XLogP3.53
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 17415448
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
CID 55942254
N-(4-methylpentyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78853291
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348854
N-(3-hydroxybutyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 111433754
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea
CID 55536177
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119499235
(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51966805
N-[2-(4-fluorophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86919860

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55942682) is (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CSc1nnc(CCCNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)n1C1CCCC1.
What is the InChIKey of (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is KKQUROCQMKDLNW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O2S2/c1-29-21-24-23-18(26(21)15-7-2-3-8-15)11-4-12-22-19(27)16-9-5-13-25(16)20(28)17-10-6-14-30-17/h6,10,14-16H,2-5,7-9,11-13H2,1H3,(H,22,27)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55942682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).