N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide

C18H12BrN3OS — CID 22282475

IUPACN-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(C#N)c2)c(C(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C18H12BrN3OS/c1-11-21-16(13-4-2-3-12(9-13)10-20)17(24-11)18(23)22-15-7-5-14(19)6-8-15/h2-9H,1H3,(H,22,23)
InChIKeyGJQMQPOCDXERSV-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.01
Rot. Bonds3

About N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide

N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 22282475) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID22282475
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC NameN-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(C#N)c2)c(C(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C18H12BrN3OS/c1-11-21-16(13-4-2-3-12(9-13)10-20)17(24-11)18(23)22-15-7-5-14(19)6-8-15/h2-9H,1H3,(H,22,23)
InChIKeyGJQMQPOCDXERSV-UHFFFAOYSA-N
XLogP5.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108747975
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
CID 9094383
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
2-(3-chlorophenyl)-N-(3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192536
N-(3-chloro-4-methoxyphenyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 9083062
3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile
CID 18621652
5-(3-cyanophenyl)-N-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134798139
N-(4-bromophenyl)-1-(3-cyanophenyl)imidazole-2-carboxamide;ethane
CID 90729271
N-(4-bromophenyl)-4-(3-methoxyphenyl)thiadiazole-5-carboxamide
CID 100747027
N-(3-cyanophenyl)-2-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 110387311
5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile
CID 143724156
N-(4-bromophenyl)-2-[(3-cyanophenyl)methylamino]acetamide
CID 60919142

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide (CID 22282475) is N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(C#N)c2)c(C(=O)Nc2ccc(Br)cc2)s1.
What is the InChIKey of N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GJQMQPOCDXERSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c1-11-21-16(13-4-2-3-12(9-13)10-20)17(24-11)18(23)22-15-7-5-14(19)6-8-15/h2-9H,1H3,(H,22,23).
What are the key properties of N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide?
N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 22282475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).