2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide

C21H24N4OS2 — CID 8879020

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H24N4OS2/c1-2-7-17(15-8-4-3-5-9-15)22-19(26)14-28-21-24-23-20(18-10-6-13-27-18)25(21)16-11-12-16/h3-6,8-10,13,16-17H,2,7,11-12,14H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyHEPMBNMKMCIVFU-KRWDZBQOSA-N
MW412.58 g/mol
LogP5.09
Rot. Bonds9

About 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide (PubChem CID 8879020) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
PubChem CID8879020
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H24N4OS2/c1-2-7-17(15-8-4-3-5-9-15)22-19(26)14-28-21-24-23-20(18-10-6-13-27-18)25(21)16-11-12-16/h3-6,8-10,13,16-17H,2,7,11-12,14H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyHEPMBNMKMCIVFU-KRWDZBQOSA-N
XLogP5.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 41235221
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9268137
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8878980
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 9383077
2-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylacetamide
CID 8644872
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7648930
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46661201
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 51259000
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8722826

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide (CID 8879020) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide is CCC[C@H](NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The InChIKey is HEPMBNMKMCIVFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-2-7-17(15-8-4-3-5-9-15)22-19(26)14-28-21-24-23-20(18-10-6-13-27-18)25(21)16-11-12-16/h3-6,8-10,13,16-17H,2,7,11-12,14H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide is sourced from PubChem (CID 8879020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).