(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C33H31ClN4O3S — CID 98399788

IUPAC(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C33H31ClN4O3S/c1-21(2)26-12-8-9-13-28(26)38-31(23-14-17-25(40-3)18-15-23)36-37-33(38)42-30(22-10-6-5-7-11-22)32(39)35-24-16-19-29(41-4)27(34)20-24/h5-21,30H,1-4H3,(H,35,39)/t30-/m1/s1
InChIKeyLHIBCXXMCRRTCW-SSEXGKCCSA-N
MW599.16 g/mol
LogP8.20
Rot. Bonds10

About (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 98399788) has the molecular formula C33H31ClN4O3S and a molecular weight of 599.16 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID98399788
Molecular FormulaC33H31ClN4O3S
Molecular Weight599.16 g/mol
Exact Mass598.18
IUPAC Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C33H31ClN4O3S/c1-21(2)26-12-8-9-13-28(26)38-31(23-14-17-25(40-3)18-15-23)36-37-33(38)42-30(22-10-6-5-7-11-22)32(39)35-24-16-19-29(41-4)27(34)20-24/h5-21,30H,1-4H3,(H,35,39)/t30-/m1/s1
InChIKeyLHIBCXXMCRRTCW-SSEXGKCCSA-N
XLogP8.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.16
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide with MolForge

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2119692
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 23903580
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 42963704
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2630126
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 24557117
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16533849
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2365192
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 23966494
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41081331
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41253802

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 98399788) is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is COc1ccc(-c2nnc(S[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is LHIBCXXMCRRTCW-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H31ClN4O3S/c1-21(2)26-12-8-9-13-28(26)38-31(23-14-17-25(40-3)18-15-23)36-37-33(38)42-30(22-10-6-5-7-11-22)32(39)35-24-16-19-29(41-4)27(34)20-24/h5-21,30H,1-4H3,(H,35,39)/t30-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 599.16 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 98399788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).