[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone

C22H22N2O4S — CID 90630769

IUPAC[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)[nH]c2c1
InChIInChI=1S/C22H22N2O4S/c1-26-16-4-2-14-10-18(23-17(14)12-16)22(25)24-7-6-21(29-9-8-24)15-3-5-19-20(11-15)28-13-27-19/h2-5,10-12,21,23H,6-9,13H2,1H3
InChIKeyFVEPJIHHZVQICV-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.23
Rot. Bonds3

About [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone (PubChem CID 90630769) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone
PubChem CID90630769
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)[nH]c2c1
InChIInChI=1S/C22H22N2O4S/c1-26-16-4-2-14-10-18(23-17(14)12-16)22(25)24-7-6-21(29-9-8-24)15-3-5-19-20(11-15)28-13-27-19/h2-5,10-12,21,23H,6-9,13H2,1H3
InChIKeyFVEPJIHHZVQICV-UHFFFAOYSA-N
XLogP4.23
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
[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
(6-methoxy-1H-indol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4909282
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 90630733
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
(2,6-dimethylmorpholin-4-yl)-(6-methoxy-1H-indol-2-yl)methanone
CID 4870192
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 90630802
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
(2R)-4-(6-methoxy-1H-indole-2-carbonyl)morpholine-2-carboxamide
CID 94825635

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone?
The IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone (CID 90630769) is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone is COc1ccc2cc(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)[nH]c2c1.
What is the InChIKey of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone?
The InChIKey is FVEPJIHHZVQICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-26-16-4-2-14-10-18(23-17(14)12-16)22(25)24-7-6-21(29-9-8-24)15-3-5-19-20(11-15)28-13-27-19/h2-5,10-12,21,23H,6-9,13H2,1H3.
What are the key properties of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone?
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone has a molecular weight of 410.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 90630769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).