N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide

C23H20ClN3OS — CID 16580691

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ncc(Cc3ccccc3)s2)c1
InChIInChI=1S/C23H20ClN3OS/c1-15-8-9-16(2)27(15)18-10-11-21(24)20(13-18)22(28)26-23-25-14-19(29-23)12-17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,25,26,28)
InChIKeyMTPGYKBTYSIOEK-UHFFFAOYSA-N
MW421.95 g/mol
LogP6.05
Rot. Bonds5

About N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide

N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 16580691) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID16580691
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ncc(Cc3ccccc3)s2)c1
InChIInChI=1S/C23H20ClN3OS/c1-15-8-9-16(2)27(15)18-10-11-21(24)20(13-18)22(28)26-23-25-14-19(29-23)12-17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,25,26,28)
InChIKeyMTPGYKBTYSIOEK-UHFFFAOYSA-N
XLogP6.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfonylbenzamide
CID 25494557
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 3497765
N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-6-fluorobenzamide
CID 51152768
N-(5-benzyl-1,3-thiazol-2-yl)-3,5-dimethoxybenzamide
CID 52896563
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylbenzamide
CID 18209053
N-(5-benzyl-1,3-thiazol-2-yl)-2-butoxybenzamide
CID 4254438
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide
CID 18809232
2-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenylfuran-3-carboxamide
CID 16650641
2-chloro-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(propan-2-ylsulfamoyl)benzamide
CID 42353845
N-(5-benzyl-1,3-thiazol-2-yl)-3-methoxybenzamide
CID 37035111
N-(5-benzyl-1,3-thiazol-2-yl)-2-(difluoromethoxy)benzamide
CID 42999638
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide (CID 16580691) is N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ncc(Cc3ccccc3)s2)c1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is MTPGYKBTYSIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-15-8-9-16(2)27(15)18-10-11-21(24)20(13-18)22(28)26-23-25-14-19(29-23)12-17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,25,26,28).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 421.95 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 16580691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).