N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H30N4O2S — CID 11907314

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1ccccc1OC
InChIInChI=1S/C22H30N4O2S/c1-5-13-26-21(17-10-6-7-12-19(17)28-4)24-25-22(26)29-14-20(27)23-18-11-8-9-15(2)16(18)3/h5-7,10,12,15-16,18H,1,8-9,11,13-14H2,2-4H3,(H,23,27)/t15-,16-,18+/m1/s1
InChIKeyYNHIJCHMOIDNHN-NUJGCVRESA-N
MW414.58 g/mol
LogP4.17
Rot. Bonds8

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 11907314) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID11907314
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1ccccc1OC
InChIInChI=1S/C22H30N4O2S/c1-5-13-26-21(17-10-6-7-12-19(17)28-4)24-25-22(26)29-14-20(27)23-18-11-8-9-15(2)16(18)3/h5-7,10,12,15-16,18H,1,8-9,11,13-14H2,2-4H3,(H,23,27)/t15-,16-,18+/m1/s1
InChIKeyYNHIJCHMOIDNHN-NUJGCVRESA-N
XLogP4.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7024045
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11887884
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 7012009
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11917002
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600675
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11923229
N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7516107
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7869885
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78867177
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7515970
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386184
N-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975539

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 11907314) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1ccccc1OC.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YNHIJCHMOIDNHN-NUJGCVRESA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-5-13-26-21(17-10-6-7-12-19(17)28-4)24-25-22(26)29-14-20(27)23-18-11-8-9-15(2)16(18)3/h5-7,10,12,15-16,18H,1,8-9,11,13-14H2,2-4H3,(H,23,27)/t15-,16-,18+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 11907314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).