acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone

C35H37FN4O3S — CID 144763827

IUPACacetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone
SMILESC#C.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)ccc12.Cn1cc(C(=O)N2CCCCC2)c2ccccc21
InChIInChI=1S/C18H17FN2O2S.C15H18N2O.C2H2/c1-20-18(22)16-14-9-8-13(21(2)24-3)10-15(14)23-17(16)11-4-6-12(19)7-5-11;1-16-11-13(12-7-3-4-8-14(12)16)15(18)17-9-5-2-6-10-17;1-2/h4-10H,1-3H3,(H,20,22);3-4,7-8,11H,2,5-6,9-10H2,1H3;1-2H
InChIKeySBZTZCFRZADFDI-UHFFFAOYSA-N
MW612.77 g/mol
LogP7.37
Rot. Bonds5

About acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone

acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone (PubChem CID 144763827) has the molecular formula C35H37FN4O3S and a molecular weight of 612.77 g/mol. Its IUPAC name is acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Nameacetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone
PubChem CID144763827
Molecular FormulaC35H37FN4O3S
Molecular Weight612.77 g/mol
Exact Mass612.26
IUPAC Nameacetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone
SMILESC#C.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)ccc12.Cn1cc(C(=O)N2CCCCC2)c2ccccc21
InChIInChI=1S/C18H17FN2O2S.C15H18N2O.C2H2/c1-20-18(22)16-14-9-8-13(21(2)24-3)10-15(14)23-17(16)11-4-6-12(19)7-5-11;1-16-11-13(12-7-3-4-8-14(12)16)15(18)17-9-5-2-6-10-17;1-2/h4-10H,1-3H3,(H,20,22);3-4,7-8,11H,2,5-6,9-10H2,1H3;1-2H
InChIKeySBZTZCFRZADFDI-UHFFFAOYSA-N
XLogP7.37
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 144766388
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
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
acetylene;ethane;2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide;piperidine
CID 144766397
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
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
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone
CID 175328414
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
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644531
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
CID 144763898

Frequently Asked Questions

What is the IUPAC name of acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone (CID 144763827) is acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone is C#C.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)ccc12.Cn1cc(C(=O)N2CCCCC2)c2ccccc21.
What is the InChIKey of acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is SBZTZCFRZADFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S.C15H18N2O.C2H2/c1-20-18(22)16-14-9-8-13(21(2)24-3)10-15(14)23-17(16)11-4-6-12(19)7-5-11;1-16-11-13(12-7-3-4-8-14(12)16)15(18)17-9-5-2-6-10-17;1-2/h4-10H,1-3H3,(H,20,22);3-4,7-8,11H,2,5-6,9-10H2,1H3;1-2H.
What are the key properties of acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone?
acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 612.77 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 144763827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).