N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide

C23H22ClN5OS2 — CID 50819268

IUPACN-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCSc1cccc(-n2nnc(-c3nc(C)c(C(=O)NCCc4ccc(Cl)cc4)s3)c2C)c1
InChIInChI=1S/C23H22ClN5OS2/c1-14-21(22(30)25-12-11-16-7-9-17(24)10-8-16)32-23(26-14)20-15(2)29(28-27-20)18-5-4-6-19(13-18)31-3/h4-10,13H,11-12H2,1-3H3,(H,25,30)
InChIKeyNBBHPTIZHREOTE-UHFFFAOYSA-N
MW484.05 g/mol
LogP5.36
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 50819268) has the molecular formula C23H22ClN5OS2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID50819268
Molecular FormulaC23H22ClN5OS2
Molecular Weight484.05 g/mol
Exact Mass483.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCSc1cccc(-n2nnc(-c3nc(C)c(C(=O)NCCc4ccc(Cl)cc4)s3)c2C)c1
InChIInChI=1S/C23H22ClN5OS2/c1-14-21(22(30)25-12-11-16-7-9-17(24)10-8-16)32-23(26-14)20-15(2)29(28-27-20)18-5-4-6-19(13-18)31-3/h4-10,13H,11-12H2,1-3H3,(H,25,30)
InChIKeyNBBHPTIZHREOTE-UHFFFAOYSA-N
XLogP5.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.05
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 53100845
2-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 53337949
N-[(4-ethylphenyl)methyl]-2-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53100811
4-methyl-N-(3-methylbutyl)-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
CID 53100716
2-amino-N-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55116242
N-[2-(3-chlorophenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 47061769
2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53100826
3,4-dimethyl-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941398
2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 95082033
N-[2-(3-chlorophenyl)ethyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 134048088
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16839644
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide (CID 50819268) is N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide is CSc1cccc(-n2nnc(-c3nc(C)c(C(=O)NCCc4ccc(Cl)cc4)s3)c2C)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is NBBHPTIZHREOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS2/c1-14-21(22(30)25-12-11-16-7-9-17(24)10-8-16)32-23(26-14)20-15(2)29(28-27-20)18-5-4-6-19(13-18)31-3/h4-10,13H,11-12H2,1-3H3,(H,25,30).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 484.05 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 50819268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).