3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

C38H46N8O2S — CID 89296546

IUPAC3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C4CCN(Cc5ccccc5)CC4)c3C)nn2)c1
InChIInChI=1S/C38H46N8O2S/c1-25-13-14-28(37(47)40-32-20-29(38(3,4)5)21-33(42-49-7)36(32)48-6)19-35(25)45-24-34(41-43-45)31-22-39-46(26(31)2)30-15-17-44(18-16-30)23-27-11-9-8-10-12-27/h8-14,19-22,24,30,42H,15-18,23H2,1-7H3,(H,40,47)
InChIKeyGYXHVZKWGWTZIN-UHFFFAOYSA-N
MW678.91 g/mol
LogP7.83
Rot. Bonds10

About 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (PubChem CID 89296546) has the molecular formula C38H46N8O2S and a molecular weight of 678.91 g/mol. Its IUPAC name is 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
PubChem CID89296546
Molecular FormulaC38H46N8O2S
Molecular Weight678.91 g/mol
Exact Mass678.35
IUPAC Name3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C4CCN(Cc5ccccc5)CC4)c3C)nn2)c1
InChIInChI=1S/C38H46N8O2S/c1-25-13-14-28(37(47)40-32-20-29(38(3,4)5)21-33(42-49-7)36(32)48-6)19-35(25)45-24-34(41-43-45)31-22-39-46(26(31)2)30-15-17-44(18-16-30)23-27-11-9-8-10-12-27/h8-14,19-22,24,30,42H,15-18,23H2,1-7H3,(H,40,47)
InChIKeyGYXHVZKWGWTZIN-UHFFFAOYSA-N
XLogP7.83
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
CID 87089638
N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25171217
N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172462
N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367032
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
N-[3-[[tert-butyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366768
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366431
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 21097136
N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide
CID 118964048
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)triazol-1-yl]benzamide
CID 21097204
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 45255705
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (CID 89296546) is 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C4CCN(Cc5ccccc5)CC4)c3C)nn2)c1.
What is the InChIKey of 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?
The InChIKey is GYXHVZKWGWTZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O2S/c1-25-13-14-28(37(47)40-32-20-29(38(3,4)5)21-33(42-49-7)36(32)48-6)19-35(25)45-24-34(41-43-45)31-22-39-46(26(31)2)30-15-17-44(18-16-30)23-27-11-9-8-10-12-27/h8-14,19-22,24,30,42H,15-18,23H2,1-7H3,(H,40,47).
What are the key properties of 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?
3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide has a molecular weight of 678.91 g/mol, XLogP of 7.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 89296546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).