4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide

C11H12BrN3OS — CID 63825722

IUPAC4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCc1cscn1
InChIInChI=1S/C11H12BrN3OS/c1-15-5-8(12)4-10(15)11(16)13-3-2-9-6-17-7-14-9/h4-7H,2-3H2,1H3,(H,13,16)
InChIKeyUHYJQAUHUGKCBR-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.22
Rot. Bonds4

About 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide

4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 63825722) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide
PubChem CID63825722
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCc1cscn1
InChIInChI=1S/C11H12BrN3OS/c1-15-5-8(12)4-10(15)11(16)13-3-2-9-6-17-7-14-9/h4-7H,2-3H2,1H3,(H,13,16)
InChIKeyUHYJQAUHUGKCBR-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
CID 62728987
4-amino-1-propan-2-yl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 63829490
4-bromo-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 43411105
4-bromo-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxamide
CID 55171880
4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 60701907
3,5-dimethoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 110284873
5-bromo-6-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyridine-3-carboxamide
CID 71873278
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
3,4-dichloro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 110284874
4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
CID 60712476
4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide (CID 63825722) is 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCCc1cscn1.
What is the InChIKey of 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is UHYJQAUHUGKCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-15-5-8(12)4-10(15)11(16)13-3-2-9-6-17-7-14-9/h4-7H,2-3H2,1H3,(H,13,16).
What are the key properties of 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 63825722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).