1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one

C27H27NO3S — CID 121163684

IUPAC1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H27NO3S/c29-27(18-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21)28-14-13-26(32-16-15-28)22-11-12-24-25(17-22)31-19-30-24/h1-12,17,23,26H,13-16,18-19H2
InChIKeyHBKHKAGFWUVELM-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.64
Rot. Bonds5

About 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one (PubChem CID 121163684) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
PubChem CID121163684
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H27NO3S/c29-27(18-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21)28-14-13-26(32-16-15-28)22-11-12-24-25(17-22)31-19-30-24/h1-12,17,23,26H,13-16,18-19H2
InChIKeyHBKHKAGFWUVELM-UHFFFAOYSA-N
XLogP5.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90630535
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90630538
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
CID 90630918
7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 90630925
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 90630802

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one (CID 121163684) is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one?
The InChIKey is HBKHKAGFWUVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c29-27(18-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21)28-14-13-26(32-16-15-28)22-11-12-24-25(17-22)31-19-30-24/h1-12,17,23,26H,13-16,18-19H2.
What are the key properties of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one?
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one has a molecular weight of 445.58 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 121163684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).