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

C20H28N4OS2 — CID 11934518

IUPAC(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C2CC2)CCC[C@@H]1C
InChIInChI=1S/C20H28N4OS2/c1-12-6-4-7-16(13(12)2)21-19(25)14(3)27-20-23-22-18(17-8-5-11-26-17)24(20)15-9-10-15/h5,8,11-16H,4,6-7,9-10H2,1-3H3,(H,21,25)/t12-,13+,14+,16-/m0/s1
InChIKeyAXXGCSXCEPTUPT-NHIYQJMISA-N
MW404.61 g/mol
LogP4.76
Rot. Bonds6

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

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 11934518) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID11934518
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC Name(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C2CC2)CCC[C@@H]1C
InChIInChI=1S/C20H28N4OS2/c1-12-6-4-7-16(13(12)2)21-19(25)14(3)27-20-23-22-18(17-8-5-11-26-17)24(20)15-9-10-15/h5,8,11-16H,4,6-7,9-10H2,1-3H3,(H,21,25)/t12-,13+,14+,16-/m0/s1
InChIKeyAXXGCSXCEPTUPT-NHIYQJMISA-N
XLogP4.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9383127
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11935740
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 60598267
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
(2R)-N-benzyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878822
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8722707
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11918352
(2R)-N-(tert-butylcarbamoyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383151
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-[2-(4-fluorophenyl)ethyl]propanamide
CID 8878873
(2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11926010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide (CID 11934518) is (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide is C[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C2CC2)CCC[C@@H]1C.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is AXXGCSXCEPTUPT-NHIYQJMISA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-12-6-4-7-16(13(12)2)21-19(25)14(3)27-20-23-22-18(17-8-5-11-26-17)24(20)15-9-10-15/h5,8,11-16H,4,6-7,9-10H2,1-3H3,(H,21,25)/t12-,13+,14+,16-/m0/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 404.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 11934518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).