4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide

C20H18BrN3OS — CID 4215740

IUPAC4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2csc(N3CCCC3)n2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3OS/c21-16-8-6-14(7-9-16)19(25)22-17-5-3-4-15(12-17)18-13-26-20(23-18)24-10-1-2-11-24/h3-9,12-13H,1-2,10-11H2,(H,22,25)
InChIKeyYYUWWPGPQFJTRA-UHFFFAOYSA-N
MW428.36 g/mol
LogP5.43
Rot. Bonds4

About 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide

4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide (PubChem CID 4215740) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide
PubChem CID4215740
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2csc(N3CCCC3)n2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3OS/c21-16-8-6-14(7-9-16)19(25)22-17-5-3-4-15(12-17)18-13-26-20(23-18)24-10-1-2-11-24/h3-9,12-13H,1-2,10-11H2,(H,22,25)
InChIKeyYYUWWPGPQFJTRA-UHFFFAOYSA-N
XLogP5.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-methyl-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]butanamide
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(2R)-2-phenyl-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]butanamide
CID 7265295
(2S)-2-phenyl-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]butanamide
CID 7265294
2-(4-chlorophenoxy)-N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide (CID 4215740) is 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide is O=C(Nc1cccc(-c2csc(N3CCCC3)n2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide?
The InChIKey is YYUWWPGPQFJTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c21-16-8-6-14(7-9-16)19(25)22-17-5-3-4-15(12-17)18-13-26-20(23-18)24-10-1-2-11-24/h3-9,12-13H,1-2,10-11H2,(H,22,25).
What are the key properties of 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide?
4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide has a molecular weight of 428.36 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide is sourced from PubChem (CID 4215740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).