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

C16H27N5O2S — CID 124733697

IUPACN-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)n[nH]1
InChIInChI=1S/C16H27N5O2S/c1-4-6-13-18-16(21-20-13)24-9-14(22)19-15(23)17-12-8-5-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,18,20,21)(H2,17,19,22,23)/t10-,11+,12+/m0/s1
InChIKeyLJUMEKAVSJDKIR-QJPTWQEYSA-N
MW353.49 g/mol
LogP2.50
Rot. Bonds6

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

N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 124733697) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID124733697
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC NameN-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)n[nH]1
InChIInChI=1S/C16H27N5O2S/c1-4-6-13-18-16(21-20-13)24-9-14(22)19-15(23)17-12-8-5-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,18,20,21)(H2,17,19,22,23)/t10-,11+,12+/m0/s1
InChIKeyLJUMEKAVSJDKIR-QJPTWQEYSA-N
XLogP2.50
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 40818965
N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 40633300
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 16587812
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916666
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 73140562
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11905387
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2693147
1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18134239
N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-pyrrolidin-1-ylacetamide
CID 11934942
N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-pyrrolidin-1-ylacetamide
CID 11934946

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 124733697) is N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCc1nc(SCC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)n[nH]1.
What is the InChIKey of N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LJUMEKAVSJDKIR-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-4-6-13-18-16(21-20-13)24-9-14(22)19-15(23)17-12-8-5-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,18,20,21)(H2,17,19,22,23)/t10-,11+,12+/m0/s1.
What are the key properties of N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 353.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 124733697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).