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

C19H25FN4OS — CID 11915151

IUPAC(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C19H25FN4OS/c1-11-7-6-10-16(12(11)2)21-18(25)13(3)26-19-22-17(23-24-19)14-8-4-5-9-15(14)20/h4-5,8-9,11-13,16H,6-7,10H2,1-3H3,(H,21,25)(H,22,23,24)/t11-,12+,13+,16+/m0/s1
InChIKeyRTTGEXNMQQVBMO-VPWBDBDCSA-N
MW376.50 g/mol
LogP4.03
Rot. Bonds5

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

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 11915151) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID11915151
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C19H25FN4OS/c1-11-7-6-10-16(12(11)2)21-18(25)13(3)26-19-22-17(23-24-19)14-8-4-5-9-15(14)20/h4-5,8-9,11-13,16H,6-7,10H2,1-3H3,(H,21,25)(H,22,23,24)/t11-,12+,13+,16+/m0/s1
InChIKeyRTTGEXNMQQVBMO-VPWBDBDCSA-N
XLogP4.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954127
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954000
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361405
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954188
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51235708
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 27409116
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 100846391
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17402542
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7896714

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 11915151) is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RTTGEXNMQQVBMO-VPWBDBDCSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-11-7-6-10-16(12(11)2)21-18(25)13(3)26-19-22-17(23-24-19)14-8-4-5-9-15(14)20/h4-5,8-9,11-13,16H,6-7,10H2,1-3H3,(H,21,25)(H,22,23,24)/t11-,12+,13+,16+/m0/s1.
What are the key properties of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 376.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 11915151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).