N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C21H31N5O3S3 — CID 17415448

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)n1C1CCCC1
InChIInChI=1S/C21H31N5O3S3/c1-30-21-24-23-18(26(21)17-8-2-3-9-17)10-4-12-22-20(27)16-7-5-13-25(15-16)32(28,29)19-11-6-14-31-19/h6,11,14,16-17H,2-5,7-10,12-13,15H2,1H3,(H,22,27)
InChIKeyONAJTLLDJWOALH-UHFFFAOYSA-N
MW497.71 g/mol
LogP3.33
Rot. Bonds9

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 17415448) has the molecular formula C21H31N5O3S3 and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID17415448
Molecular FormulaC21H31N5O3S3
Molecular Weight497.71 g/mol
Exact Mass497.16
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)n1C1CCCC1
InChIInChI=1S/C21H31N5O3S3/c1-30-21-24-23-18(26(21)17-8-2-3-9-17)10-4-12-22-20(27)16-7-5-13-25(15-16)32(28,29)19-11-6-14-31-19/h6,11,14,16-17H,2-5,7-10,12-13,15H2,1H3,(H,22,27)
InChIKeyONAJTLLDJWOALH-UHFFFAOYSA-N
XLogP3.33
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55942682
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
(3S)-N-[3-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 38017869
N-[3-(4-methylpiperazin-1-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43905757
N-[3-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43917011
(3R)-N-[3-(4-methoxyphenyl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 38011691
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55396175
(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802318
(3R)-N-[2-(1-methylpiperidin-4-yl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95875459
N-[2-[di(propan-2-yl)amino]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55451031

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 17415448) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is CSc1nnc(CCCNC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is ONAJTLLDJWOALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S3/c1-30-21-24-23-18(26(21)17-8-2-3-9-17)10-4-12-22-20(27)16-7-5-13-25(15-16)32(28,29)19-11-6-14-31-19/h6,11,14,16-17H,2-5,7-10,12-13,15H2,1H3,(H,22,27).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 17415448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).