N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

C20H25N5O2S — CID 95082040

IUPACN-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)N[C@@H](C)CC)s3)c2C)cc1
InChIInChI=1S/C20H25N5O2S/c1-6-12(3)21-19(26)18-13(4)22-20(28-18)17-14(5)25(24-23-17)15-8-10-16(11-9-15)27-7-2/h8-12H,6-7H2,1-5H3,(H,21,26)/t12-/m0/s1
InChIKeyMGBKCYUFXJGBPK-LBPRGKRZSA-N
MW399.52 g/mol
LogP3.93
Rot. Bonds7

About N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 95082040) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID95082040
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)N[C@@H](C)CC)s3)c2C)cc1
InChIInChI=1S/C20H25N5O2S/c1-6-12(3)21-19(26)18-13(4)22-20(28-18)17-14(5)25(24-23-17)15-8-10-16(11-9-15)27-7-2/h8-12H,6-7H2,1-5H3,(H,21,26)/t12-/m0/s1
InChIKeyMGBKCYUFXJGBPK-LBPRGKRZSA-N
XLogP3.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 53100816
2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53100826
2-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 53337949
4-methyl-N-(3-methylbutyl)-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
CID 53100716
N-cyclohexyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
CID 53100729
[2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 53100753
2-benzyl-N-butan-2-yl-4-methyl-1,3-thiazole-5-carboxamide
CID 45154156
N-[(4-ethylphenyl)methyl]-2-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53100811
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
2-(4-ethoxyphenyl)-4-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-1,3-thiazole-5-carboxamide
CID 55608193
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 95082040) is N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)N[C@@H](C)CC)s3)c2C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MGBKCYUFXJGBPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-6-12(3)21-19(26)18-13(4)22-20(28-18)17-14(5)25(24-23-17)15-8-10-16(11-9-15)27-7-2/h8-12H,6-7H2,1-5H3,(H,21,26)/t12-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95082040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).