2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide

C20H19F2N3OS — CID 18278427

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
SMILESO=C(CSc1ccc(F)c(F)c1)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C20H19F2N3OS/c21-15-7-6-14(11-16(15)22)27-12-20(26)23-13-5-8-18-17(10-13)24-19-4-2-1-3-9-25(18)19/h5-8,10-11H,1-4,9,12H2,(H,23,26)
InChIKeyDXNGXTUKQLXIHX-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.77
Rot. Bonds4

About 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide

2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide (PubChem CID 18278427) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
PubChem CID18278427
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
SMILESO=C(CSc1ccc(F)c(F)c1)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C20H19F2N3OS/c21-15-7-6-14(11-16(15)22)27-12-20(26)23-13-5-8-18-17(10-13)24-19-4-2-1-3-9-25(18)19/h5-8,10-11H,1-4,9,12H2,(H,23,26)
InChIKeyDXNGXTUKQLXIHX-UHFFFAOYSA-N
XLogP4.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17452731
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 34212590
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 119829292
4-(aminomethyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)oxane-4-carboxamide
CID 120937859
2-(3,4-difluorophenyl)sulfanyl-N-naphthalen-2-ylacetamide
CID 7736930
N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 43345163
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 55388279
N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide (CID 18278427) is 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide is O=C(CSc1ccc(F)c(F)c1)Nc1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The InChIKey is DXNGXTUKQLXIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c21-15-7-6-14(11-16(15)22)27-12-20(26)23-13-5-8-18-17(10-13)24-19-4-2-1-3-9-25(18)19/h5-8,10-11H,1-4,9,12H2,(H,23,26).
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide has a molecular weight of 387.46 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide is sourced from PubChem (CID 18278427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).