1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone

C19H19NO3S — CID 99903782

IUPAC1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C19H19NO3S/c21-19(15-6-7-16-17(12-15)23-13-22-16)20-9-8-18(24-11-10-20)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyPOGVLEGOQXHSKC-SFHVURJKSA-N
MW341.43 g/mol
LogP3.74
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone

1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99903782) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
PubChem CID99903782
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C19H19NO3S/c21-19(15-6-7-16-17(12-15)23-13-22-16)20-9-8-18(24-11-10-20)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyPOGVLEGOQXHSKC-SFHVURJKSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388
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
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 90630733
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone (CID 99903782) is 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is POGVLEGOQXHSKC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-19(15-6-7-16-17(12-15)23-13-22-16)20-9-8-18(24-11-10-20)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/t18-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 341.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99903782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).