(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide

C22H30N4O2S — CID 7869885

IUPAC(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1OC
InChIInChI=1S/C22H30N4O2S/c1-5-14-26-20(17-11-7-9-13-19(17)28-4)24-25-22(26)29-16(3)21(27)23-18-12-8-6-10-15(18)2/h5,7,9,11,13,15-16,18H,1,6,8,10,12,14H2,2-4H3,(H,23,27)/t15-,16-,18-/m1/s1
InChIKeyUFKZKQZGQDGCGN-JFIYKMOQSA-N
MW414.58 g/mol
LogP4.32
Rot. Bonds8

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

(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide (PubChem CID 7869885) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
PubChem CID7869885
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1OC
InChIInChI=1S/C22H30N4O2S/c1-5-14-26-20(17-11-7-9-13-19(17)28-4)24-25-22(26)29-16(3)21(27)23-18-12-8-6-10-15(18)2/h5,7,9,11,13,15-16,18H,1,6,8,10,12,14H2,2-4H3,(H,23,27)/t15-,16-,18-/m1/s1
InChIKeyUFKZKQZGQDGCGN-JFIYKMOQSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide with MolForge

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Related Compounds

(2R)-N-(cyclohexylmethyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40581461
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 78547132
N-(2-methylcyclohexyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782158
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7869634
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7516013
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
(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11924058
ethyl 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 60600397
(2R)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888410
N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55420186
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51235431
(2R)-N-carbamoyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7869874

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide (CID 7869885) is (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide is C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1OC.
What is the InChIKey of (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
The InChIKey is UFKZKQZGQDGCGN-JFIYKMOQSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-5-14-26-20(17-11-7-9-13-19(17)28-4)24-25-22(26)29-16(3)21(27)23-18-12-8-6-10-15(18)2/h5,7,9,11,13,15-16,18H,1,6,8,10,12,14H2,2-4H3,(H,23,27)/t15-,16-,18-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide has a molecular weight of 414.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 7869885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).