N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H26N4O2S — CID 11905387

IUPACN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n[nH]c1=O
InChIInChI=1S/C15H26N4O2S/c1-4-8-19-14(21)17-18-15(19)22-9-13(20)16-12-7-5-6-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,16,20)(H,17,21)/t10-,11-,12+/m0/s1
InChIKeyLQPUXHHJUXDDPP-SDDRHHMPSA-N
MW326.47 g/mol
LogP2.01
Rot. Bonds6

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

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 11905387) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID11905387
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n[nH]c1=O
InChIInChI=1S/C15H26N4O2S/c1-4-8-19-14(21)17-18-15(19)22-9-13(20)16-12-7-5-6-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,16,20)(H,17,21)/t10-,11-,12+/m0/s1
InChIKeyLQPUXHHJUXDDPP-SDDRHHMPSA-N
XLogP2.01
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11928003
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939265
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11917860
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26167663
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 11905387) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n[nH]c1=O.
What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LQPUXHHJUXDDPP-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-4-8-19-14(21)17-18-15(19)22-9-13(20)16-12-7-5-6-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,16,20)(H,17,21)/t10-,11-,12+/m0/s1.
What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 326.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 11905387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).