N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H28N4O2S — CID 4828593

IUPACN-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-n1cnnc1SC(C)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C20H28N4O2S/c1-13-8-7-9-16(14(13)2)22-19(25)15(3)27-20-23-21-12-24(20)17-10-5-6-11-18(17)26-4/h5-6,10-16H,7-9H2,1-4H3,(H,22,25)
InChIKeyFQICFDHGLGGLTP-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.70
Rot. Bonds6

About N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4828593) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4828593
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-n1cnnc1SC(C)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C20H28N4O2S/c1-13-8-7-9-16(14(13)2)22-19(25)15(3)27-20-23-21-12-24(20)17-10-5-6-11-18(17)26-4/h5-6,10-16H,7-9H2,1-4H3,(H,22,25)
InChIKeyFQICFDHGLGGLTP-UHFFFAOYSA-N
XLogP3.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 46574296
(2S)-N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2111881
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7902700
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4828596
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 11939249
(2S)-N-(furan-2-ylmethyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7871695
(2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11926010
(2R)-N-(4-acetylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7871639
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 11918299
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2091459
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 11915021
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4828593) is N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-n1cnnc1SC(C)C(=O)NC1CCCC(C)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FQICFDHGLGGLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-13-8-7-9-16(14(13)2)22-19(25)15(3)27-20-23-21-12-24(20)17-10-5-6-11-18(17)26-4/h5-6,10-16H,7-9H2,1-4H3,(H,22,25).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 388.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4828593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).