3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

C17H17N3O2S — CID 90632074

IUPAC3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C17H17N3O2S/c21-17(12-3-4-13-14(10-12)19-11-18-13)20-6-5-16(23-9-7-20)15-2-1-8-22-15/h1-4,8,10-11,16H,5-7,9H2,(H,18,19)
InChIKeyFDASCDBRDRGHTR-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.48
Rot. Bonds2

About 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90632074) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
PubChem CID90632074
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C17H17N3O2S/c21-17(12-3-4-13-14(10-12)19-11-18-13)20-6-5-16(23-9-7-20)15-2-1-8-22-15/h1-4,8,10-11,16H,5-7,9H2,(H,18,19)
InChIKeyFDASCDBRDRGHTR-UHFFFAOYSA-N
XLogP3.48
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
CID 90632289
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90632150
3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone
CID 115612080
[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 124671082
3H-benzimidazol-5-yl-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590552
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90632231
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90632059
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
3H-benzimidazol-5-yl-(2-ethylthiomorpholin-4-yl)methanone
CID 115665119
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
3H-benzimidazol-5-yl-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586479
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (CID 90632074) is 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is FDASCDBRDRGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-17(12-3-4-13-14(10-12)19-11-18-13)20-6-5-16(23-9-7-20)15-2-1-8-22-15/h1-4,8,10-11,16H,5-7,9H2,(H,18,19).
What are the key properties of 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 327.41 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90632074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).