N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide

C25H20BrFN4O3S2 — CID 57413932

IUPACN-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cnc(Br)s1)c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1
InChIInChI=1S/C25H20BrFN4O3S2/c1-36(32,33)31(13-17-12-30-25(26)35-17)20-11-21-19(10-18(20)14-2-3-14)22(24-28-8-9-29-24)23(34-21)15-4-6-16(27)7-5-15/h4-12,14H,2-3,13H2,1H3,(H,28,29)
InChIKeyFUWRTEXLTFZWGF-UHFFFAOYSA-N
MW587.50 g/mol
LogP6.69
Rot. Bonds7

About N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide

N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 57413932) has the molecular formula C25H20BrFN4O3S2 and a molecular weight of 587.50 g/mol. Its IUPAC name is N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide
PubChem CID57413932
Molecular FormulaC25H20BrFN4O3S2
Molecular Weight587.50 g/mol
Exact Mass586.01
IUPAC NameN-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cnc(Br)s1)c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1
InChIInChI=1S/C25H20BrFN4O3S2/c1-36(32,33)31(13-17-12-30-25(26)35-17)20-11-21-19(10-18(20)14-2-3-14)22(24-28-8-9-29-24)23(34-21)15-4-6-16(27)7-5-15/h4-12,14H,2-3,13H2,1H3,(H,28,29)
InChIKeyFUWRTEXLTFZWGF-UHFFFAOYSA-N
XLogP6.69
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide (CID 57413932) is N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide is CS(=O)(=O)N(Cc1cnc(Br)s1)c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1.
What is the InChIKey of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide?
The InChIKey is FUWRTEXLTFZWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O3S2/c1-36(32,33)31(13-17-12-30-25(26)35-17)20-11-21-19(10-18(20)14-2-3-14)22(24-28-8-9-29-24)23(34-21)15-4-6-16(27)7-5-15/h4-12,14H,2-3,13H2,1H3,(H,28,29).
What are the key properties of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide?
N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 587.50 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 57413932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).