7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide

C19H19ClN2O3S — CID 90630892

IUPAC7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19ClN2O3S/c20-14-2-4-15(5-3-14)21-19(23)22-8-7-18(26-10-9-22)13-1-6-16-17(11-13)25-12-24-16/h1-6,11,18H,7-10,12H2,(H,21,23)
InChIKeySHSUFYCJRZSXQU-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.78
Rot. Bonds2

About 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide

7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90630892) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90630892
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19ClN2O3S/c20-14-2-4-15(5-3-14)21-19(23)22-8-7-18(26-10-9-22)13-1-6-16-17(11-13)25-12-24-16/h1-6,11,18H,7-10,12H2,(H,21,23)
InChIKeySHSUFYCJRZSXQU-UHFFFAOYSA-N
XLogP4.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-(5-chloro-2-nitrophenyl)methanone
CID 90630640
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
(2R)-2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,3-thiazolidine-3-carboxamide
CID 1025456
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 90630802
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]-(5-nitrofuran-2-yl)methanone
CID 90630712

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide (CID 90630892) is 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is SHSUFYCJRZSXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-14-2-4-15(5-3-14)21-19(23)22-8-7-18(26-10-9-22)13-1-6-16-17(11-13)25-12-24-16/h1-6,11,18H,7-10,12H2,(H,21,23).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide?
7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 390.89 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90630892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).