6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H30F2N4O5S2 — CID 144763765

IUPAC6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(O)O)c(C3CCCN(C(=O)c4nc5ccc(F)cc5s4)C3)cc12
InChIInChI=1S/C31H30F2N4O5S2/c1-34-29(38)27-22-14-21(18-5-4-12-37(16-18)31(39)30-35-23-11-10-20(33)13-26(23)43-30)24(36(2)44(3,40)41)15-25(22)42-28(27)17-6-8-19(32)9-7-17/h6-11,13-15,18,40-41H,4-5,12,16H2,1-3H3,(H,34,38)
InChIKeyJRZRAFAOJMGELJ-UHFFFAOYSA-N
MW640.73 g/mol
LogP7.10
Rot. Bonds6

About 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 144763765) has the molecular formula C31H30F2N4O5S2 and a molecular weight of 640.73 g/mol. Its IUPAC name is 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID144763765
Molecular FormulaC31H30F2N4O5S2
Molecular Weight640.73 g/mol
Exact Mass640.16
IUPAC Name6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(O)O)c(C3CCCN(C(=O)c4nc5ccc(F)cc5s4)C3)cc12
InChIInChI=1S/C31H30F2N4O5S2/c1-34-29(38)27-22-14-21(18-5-4-12-37(16-18)31(39)30-35-23-11-10-20(33)13-26(23)43-30)24(36(2)44(3,40)41)15-25(22)42-28(27)17-6-8-19(32)9-7-17/h6-11,13-15,18,40-41H,4-5,12,16H2,1-3H3,(H,34,38)
InChIKeyJRZRAFAOJMGELJ-UHFFFAOYSA-N
XLogP7.10
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348575
2-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121356422
2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348609
5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356515
5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 144763880
2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87056136
5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 138496840
5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055973
5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348732
5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356437
N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 126486164
6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 144763882

Frequently Asked Questions

What is the IUPAC name of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 144763765) is 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(O)O)c(C3CCCN(C(=O)c4nc5ccc(F)cc5s4)C3)cc12.
What is the InChIKey of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is JRZRAFAOJMGELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O5S2/c1-34-29(38)27-22-14-21(18-5-4-12-37(16-18)31(39)30-35-23-11-10-20(33)13-26(23)43-30)24(36(2)44(3,40)41)15-25(22)42-28(27)17-6-8-19(32)9-7-17/h6-11,13-15,18,40-41H,4-5,12,16H2,1-3H3,(H,34,38).
What are the key properties of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 640.73 g/mol, XLogP of 7.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144763765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).