1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone

C30H28FN3O2S — CID 155599118

IUPAC1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone
SMILESCOSc1cccc(F)c1.O=C(c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1)N1CCCCC1
InChIInChI=1S/C23H21N3O.C7H7FOS/c27-23(26-13-4-1-5-14-26)17-11-12-20-21(15-17)25-22(24-20)19-10-6-8-16-7-2-3-9-18(16)19;1-9-10-7-4-2-3-6(8)5-7/h2-3,6-12,15H,1,4-5,13-14H2,(H,24,25);2-5H,1H3
InChIKeyPKWXCSSREHCIGX-UHFFFAOYSA-N
MW513.64 g/mol
LogP7.49
Rot. Bonds4

About 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone

1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone (PubChem CID 155599118) has the molecular formula C30H28FN3O2S and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone
PubChem CID155599118
Molecular FormulaC30H28FN3O2S
Molecular Weight513.64 g/mol
Exact Mass513.19
IUPAC Name1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone
SMILESCOSc1cccc(F)c1.O=C(c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1)N1CCCCC1
InChIInChI=1S/C23H21N3O.C7H7FOS/c27-23(26-13-4-1-5-14-26)17-11-12-20-21(15-17)25-22(24-20)19-10-6-8-16-7-2-3-9-18(16)19;1-9-10-7-4-2-3-6(8)5-7/h2-3,6-12,15H,1,4-5,13-14H2,(H,24,25);2-5H,1H3
InChIKeyPKWXCSSREHCIGX-UHFFFAOYSA-N
XLogP7.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone
CID 155599087
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
[3-(1H-benzimidazol-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 141349864
[3-[(4-fluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 155598874
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
6-methoxy-2-naphthalen-1-yl-1H-benzimidazole
CID 65017512
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
[2-(methylamino)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 145234818
2-naphthalen-1-yl-3H-benzimidazol-5-ol
CID 81432399
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 119063003

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone?
The IUPAC name of 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone (CID 155599118) is 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone?
The canonical SMILES for 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone is COSc1cccc(F)c1.O=C(c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1)N1CCCCC1.
What is the InChIKey of 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone?
The InChIKey is PKWXCSSREHCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.C7H7FOS/c27-23(26-13-4-1-5-14-26)17-11-12-20-21(15-17)25-22(24-20)19-10-6-8-16-7-2-3-9-18(16)19;1-9-10-7-4-2-3-6(8)5-7/h2-3,6-12,15H,1,4-5,13-14H2,(H,24,25);2-5H,1H3.
What are the key properties of 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone?
1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone has a molecular weight of 513.64 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 155599118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).