2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C22H25N3O4S2 — CID 129235493

IUPAC2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(CCN(Cc2ccccc2)c2nc(C(=O)NS(C)(=O)=O)c(C)s2)c1
InChIInChI=1S/C22H25N3O4S2/c1-16-20(21(26)24-31(3,27)28)23-22(30-16)25(15-18-8-5-4-6-9-18)13-12-17-10-7-11-19(14-17)29-2/h4-11,14H,12-13,15H2,1-3H3,(H,24,26)
InChIKeyAZEZTENMAOXHGY-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.40
Rot. Bonds9

About 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235493) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129235493
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(CCN(Cc2ccccc2)c2nc(C(=O)NS(C)(=O)=O)c(C)s2)c1
InChIInChI=1S/C22H25N3O4S2/c1-16-20(21(26)24-31(3,27)28)23-22(30-16)25(15-18-8-5-4-6-9-18)13-12-17-10-7-11-19(14-17)29-2/h4-11,14H,12-13,15H2,1-3H3,(H,24,26)
InChIKeyAZEZTENMAOXHGY-UHFFFAOYSA-N
XLogP3.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzyl-[2-(3-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235846
2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236294
methyl 2-[(3-methoxyphenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424187
2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235840
5-chloro-2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 51353081
ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone
CID 159666023
2-[2-(3-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 107856368
2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 70349241
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 137442404
2-[benzyl(methyl)amino]-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328220

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235493) is 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is COc1cccc(CCN(Cc2ccccc2)c2nc(C(=O)NS(C)(=O)=O)c(C)s2)c1.
What is the InChIKey of 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is AZEZTENMAOXHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-16-20(21(26)24-31(3,27)28)23-22(30-16)25(15-18-8-5-4-6-9-18)13-12-17-10-7-11-19(14-17)29-2/h4-11,14H,12-13,15H2,1-3H3,(H,24,26).
What are the key properties of 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).