4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide

C11H12BrN3OS — CID 62728987

IUPAC4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1cscn1
InChIInChI=1S/C11H12BrN3OS/c1-2-15-5-8(12)3-10(15)11(16)13-4-9-6-17-7-14-9/h3,5-7H,2,4H2,1H3,(H,13,16)
InChIKeyPLTDVAZOFFFRBN-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.66
Rot. Bonds4

About 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide

4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 62728987) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID62728987
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1cscn1
InChIInChI=1S/C11H12BrN3OS/c1-2-15-5-8(12)3-10(15)11(16)13-4-9-6-17-7-14-9/h3,5-7H,2,4H2,1H3,(H,13,16)
InChIKeyPLTDVAZOFFFRBN-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide
CID 54902024
4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 63825722
5-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81092573
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
4-bromo-1-ethyl-N-[(6-methyl-3-pyridinyl)methyl]pyrrole-2-carboxamide
CID 62727673
4-bromo-1-ethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrrole-2-carboxamide
CID 55137906
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide
CID 78916943
4-bromo-1-ethyl-N-[(3-methylthiophen-2-yl)methyl]pyrrole-2-carboxamide
CID 78990952
4-bromo-1-ethyl-N-[(6-methoxy-3-pyridinyl)methyl]pyrrole-2-carboxamide
CID 61249259
4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
CID 103659281
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 60954775

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide (CID 62728987) is 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCc1cscn1.
What is the InChIKey of 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is PLTDVAZOFFFRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-2-15-5-8(12)3-10(15)11(16)13-4-9-6-17-7-14-9/h3,5-7H,2,4H2,1H3,(H,13,16).
What are the key properties of 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 62728987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).