N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C19H20BrN3OS — CID 112842473

IUPACN-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)Cc2ccc(Br)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H20BrN3OS/c1-12(10-15-4-6-16(20)7-5-15)22-18(24)17-11-13(2)23(14(17)3)19-21-8-9-25-19/h4-9,11-12H,10H2,1-3H3,(H,22,24)
InChIKeyJYWPTBKEOJQVFT-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.67
Rot. Bonds5

About N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 112842473) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID112842473
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC NameN-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)Cc2ccc(Br)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H20BrN3OS/c1-12(10-15-4-6-16(20)7-5-15)22-18(24)17-11-13(2)23(14(17)3)19-21-8-9-25-19/h4-9,11-12H,10H2,1-3H3,(H,22,24)
InChIKeyJYWPTBKEOJQVFT-UHFFFAOYSA-N
XLogP4.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-N-[2-(methylamino)propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 120826611
2,5-dimethyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900845
2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86983280
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78902769
N-(2-amino-2-oxo-1-phenylethyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78864660
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
2,5-dimethyl-N-(4-propan-2-yloxyphenyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78903126
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901016
2,5-dimethyl-N-(1-methylcyclobutyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 136517728
N-(3-ethyl-2-hydroxypentyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 111116021
2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900172

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 112842473) is N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC(C)Cc2ccc(Br)cc2)c(C)n1-c1nccs1.
What is the InChIKey of N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is JYWPTBKEOJQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-12(10-15-4-6-16(20)7-5-15)22-18(24)17-11-13(2)23(14(17)3)19-21-8-9-25-19/h4-9,11-12H,10H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 418.36 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).