[[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium

C29H29F2N4O4S+ — CID 144763885

IUPAC[[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S[OH2+])c(C3CCCN(C(=O)Cc4ccc(F)cn4)C3)cc12
InChIInChI=1S/C29H28F2N4O4S/c1-32-29(37)27-23-13-22(18-4-3-11-35(16-18)26(36)12-21-10-9-20(31)15-33-21)24(34(2)40-38)14-25(23)39-28(27)17-5-7-19(30)8-6-17/h5-10,13-15,18,38H,3-4,11-12,16H2,1-2H3,(H,32,37)/p+1
InChIKeyBUVWOVVJZSSQMA-UHFFFAOYSA-O
MW567.64 g/mol
LogP4.81
Rot. Bonds7

About [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium

[[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium (PubChem CID 144763885) has the molecular formula C29H29F2N4O4S+ and a molecular weight of 567.64 g/mol. Its IUPAC name is [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium.

Molecular Properties

Compound Name[[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium
PubChem CID144763885
Molecular FormulaC29H29F2N4O4S+
Molecular Weight567.64 g/mol
Exact Mass567.19
IUPAC Name[[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S[OH2+])c(C3CCCN(C(=O)Cc4ccc(F)cn4)C3)cc12
InChIInChI=1S/C29H28F2N4O4S/c1-32-29(37)27-23-13-22(18-4-3-11-35(16-18)26(36)12-21-10-9-20(31)15-33-21)24(34(2)40-38)14-25(23)39-28(27)17-5-7-19(30)8-6-17/h5-10,13-15,18,38H,3-4,11-12,16H2,1-2H3,(H,32,37)/p+1
InChIKeyBUVWOVVJZSSQMA-UHFFFAOYSA-O
XLogP4.81
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 144763898
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
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)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 144763745
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
2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 123891068
5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 138496916
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 123276843
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
5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356515
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
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

Frequently Asked Questions

What is the IUPAC name of [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium?
The IUPAC name of [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium (CID 144763885) is [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium.
What is the SMILES notation for [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium?
The canonical SMILES for [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S[OH2+])c(C3CCCN(C(=O)Cc4ccc(F)cn4)C3)cc12.
What is the InChIKey of [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium?
The InChIKey is BUVWOVVJZSSQMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28F2N4O4S/c1-32-29(37)27-23-13-22(18-4-3-11-35(16-18)26(36)12-21-10-9-20(31)15-33-21)24(34(2)40-38)14-25(23)39-28(27)17-5-7-19(30)8-6-17/h5-10,13-15,18,38H,3-4,11-12,16H2,1-2H3,(H,32,37)/p+1.
What are the key properties of [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium?
[[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium has a molecular weight of 567.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-fluorophenyl)-5-[1-[2-(5-fluoro-2-pyridinyl)acetyl]piperidin-3-yl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylamino]sulfanyloxidanium is sourced from PubChem (CID 144763885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).