5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C18H11BrFN3OS2 — CID 18582036

IUPAC5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Br)s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H11BrFN3OS2/c19-15-8-7-14(25-15)17(24)23(10-11-4-1-2-9-21-11)18-22-16-12(20)5-3-6-13(16)26-18/h1-9H,10H2
InChIKeyGHCUJVYIKOWUAQ-UHFFFAOYSA-N
MW448.34 g/mol
LogP5.50
Rot. Bonds4

About 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 18582036) has the molecular formula C18H11BrFN3OS2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID18582036
Molecular FormulaC18H11BrFN3OS2
Molecular Weight448.34 g/mol
Exact Mass446.95
IUPAC Name5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Br)s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H11BrFN3OS2/c19-15-8-7-14(25-15)17(24)23(10-11-4-1-2-9-21-11)18-22-16-12(20)5-3-6-13(16)26-18/h1-9H,10H2
InChIKeyGHCUJVYIKOWUAQ-UHFFFAOYSA-N
XLogP5.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056142
5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 16939117
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
CID 41055560
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808379
2,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986390
3,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987335
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 40699731
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055571
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519204
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055502
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808790
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 18582036) is 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is O=C(c1ccc(Br)s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is GHCUJVYIKOWUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3OS2/c19-15-8-7-14(25-15)17(24)23(10-11-4-1-2-9-21-11)18-22-16-12(20)5-3-6-13(16)26-18/h1-9H,10H2.
What are the key properties of 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 448.34 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18582036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).