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

C21H23NO5S — CID 90630612

IUPAC[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C21H23NO5S/c1-24-16-5-4-15(12-18(16)25-2)21(23)22-8-7-20(28-10-9-22)14-3-6-17-19(11-14)27-13-26-17/h3-6,11-12,20H,7-10,13H2,1-2H3
InChIKeyLWKIURSMJCNUHO-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.75
Rot. Bonds4

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

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 90630612) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID90630612
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C21H23NO5S/c1-24-16-5-4-15(12-18(16)25-2)21(23)22-8-7-20(28-10-9-22)14-3-6-17-19(11-14)27-13-26-17/h3-6,11-12,20H,7-10,13H2,1-2H3
InChIKeyLWKIURSMJCNUHO-UHFFFAOYSA-N
XLogP3.75
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90630757
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 90630769
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 90630733
4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 90630699
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

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone (CID 90630612) is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)cc1OC.
What is the InChIKey of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is LWKIURSMJCNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-24-16-5-4-15(12-18(16)25-2)21(23)22-8-7-20(28-10-9-22)14-3-6-17-19(11-14)27-13-26-17/h3-6,11-12,20H,7-10,13H2,1-2H3.
What are the key properties of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone?
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 401.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 90630612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).