N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C20H24N4O2S — CID 55777633

IUPACN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NC(c3cccs3)C(C)(C)C)c2C)c1
InChIInChI=1S/C20H24N4O2S/c1-13-17(22-23-24(13)14-8-6-9-15(12-14)26-5)19(25)21-18(20(2,3)4)16-10-7-11-27-16/h6-12,18H,1-5H3,(H,21,25)
InChIKeyLUILYXNGHBDLHB-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.16
Rot. Bonds5

About N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55777633) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55777633
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NC(c3cccs3)C(C)(C)C)c2C)c1
InChIInChI=1S/C20H24N4O2S/c1-13-17(22-23-24(13)14-8-6-9-15(12-14)26-5)19(25)21-18(20(2,3)4)16-10-7-11-27-16/h6-12,18H,1-5H3,(H,21,25)
InChIKeyLUILYXNGHBDLHB-UHFFFAOYSA-N
XLogP4.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55798793
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55939904
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55976309
N-[4-(furan-2-yl)butan-2-yl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55650551
1-(3-methoxyphenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]triazole-4-carboxamide
CID 35265921
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55652073
1-(3-methoxyphenyl)-5-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]triazole-4-carboxamide
CID 55989961
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55777633) is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)NC(c3cccs3)C(C)(C)C)c2C)c1.
What is the InChIKey of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is LUILYXNGHBDLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13-17(22-23-24(13)14-8-6-9-15(12-14)26-5)19(25)21-18(20(2,3)4)16-10-7-11-27-16/h6-12,18H,1-5H3,(H,21,25).
What are the key properties of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55777633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).