(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide

C19H26N6O3S — CID 7907283

IUPAC(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCCC3)n2N)cc1
InChIInChI=1S/C19H26N6O3S/c1-12(17(26)22-18(27)21-14-6-4-3-5-7-14)29-19-24-23-16(25(19)20)13-8-10-15(28-2)11-9-13/h8-12,14H,3-7,20H2,1-2H3,(H2,21,22,26,27)/t12-/m1/s1
InChIKeyGBVGTIZBHUOHOA-GFCCVEGCSA-N
MW418.52 g/mol
LogP2.31
Rot. Bonds6

About (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide

(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 7907283) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
PubChem CID7907283
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCCC3)n2N)cc1
InChIInChI=1S/C19H26N6O3S/c1-12(17(26)22-18(27)21-14-6-4-3-5-7-14)29-19-24-23-16(25(19)20)13-8-10-15(28-2)11-9-13/h8-12,14H,3-7,20H2,1-2H3,(H2,21,22,26,27)/t12-/m1/s1
InChIKeyGBVGTIZBHUOHOA-GFCCVEGCSA-N
XLogP2.31
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 9002816
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 112781936
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 42974274
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7184209
(2S)-N-(cyclohexylcarbamoyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40730777
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24557730
(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7170645

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide (CID 7907283) is (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide is COc1ccc(-c2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCCC3)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The InChIKey is GBVGTIZBHUOHOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-12(17(26)22-18(27)21-14-6-4-3-5-7-14)29-19-24-23-16(25(19)20)13-8-10-15(28-2)11-9-13/h8-12,14H,3-7,20H2,1-2H3,(H2,21,22,26,27)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 418.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 7907283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).