(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide

C18H28N4OS — CID 9026503

IUPAC(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C18H28N4OS/c1-11-5-3-4-6-15(11)19-17(23)12(2)24-18-21-20-16(13-7-8-13)22(18)14-9-10-14/h11-15H,3-10H2,1-2H3,(H,19,23)/t11-,12+,15-/m0/s1
InChIKeyKFXUZOMCMQVRFM-ZOWXZIJZSA-N
MW348.52 g/mol
LogP3.67
Rot. Bonds6

About (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide

(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (PubChem CID 9026503) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
PubChem CID9026503
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C18H28N4OS/c1-11-5-3-4-6-15(11)19-17(23)12(2)24-18-21-20-16(13-7-8-13)22(18)14-9-10-14/h11-15H,3-10H2,1-2H3,(H,19,23)/t11-,12+,15-/m0/s1
InChIKeyKFXUZOMCMQVRFM-ZOWXZIJZSA-N
XLogP3.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11935740
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8722707
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 40722490
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 124723701
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 40721404
(3R)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 51675581
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932492
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 135724616
(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
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9026050
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273337

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (CID 9026503) is (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is KFXUZOMCMQVRFM-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-11-5-3-4-6-15(11)19-17(23)12(2)24-18-21-20-16(13-7-8-13)22(18)14-9-10-14/h11-15H,3-10H2,1-2H3,(H,19,23)/t11-,12+,15-/m0/s1.
What are the key properties of (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 348.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 9026503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).