2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide

C25H24N4O2S2 — CID 46822934

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H24N4O2S2/c1-17(33-25-28-27-23(22-8-5-15-32-22)29(25)20-11-12-20)24(30)26-19-9-13-21(14-10-19)31-16-18-6-3-2-4-7-18/h2-10,13-15,17,20H,11-12,16H2,1H3,(H,26,30)
InChIKeyKRCRSBLRTKXROI-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.04
Rot. Bonds9

About 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 46822934) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID46822934
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H24N4O2S2/c1-17(33-25-28-27-23(22-8-5-15-32-22)29(25)20-11-12-20)24(30)26-19-9-13-21(14-10-19)31-16-18-6-3-2-4-7-18/h2-10,13-15,17,20H,11-12,16H2,1H3,(H,26,30)
InChIKeyKRCRSBLRTKXROI-UHFFFAOYSA-N
XLogP6.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7649039
(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
(2R)-N-benzyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878822
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41291903
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41170614
N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8879004
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383103
(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7649032
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 16587948
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 41167710
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9383127

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide (CID 46822934) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide is CC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is KRCRSBLRTKXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-17(33-25-28-27-23(22-8-5-15-32-22)29(25)20-11-12-20)24(30)26-19-9-13-21(14-10-19)31-16-18-6-3-2-4-7-18/h2-10,13-15,17,20H,11-12,16H2,1H3,(H,26,30).
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 476.63 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 46822934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).