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

C20H21ClN2O3S — CID 90630918

IUPAC7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21ClN2O3S/c21-16-4-1-14(2-5-16)12-22-20(24)23-8-7-19(27-10-9-23)15-3-6-17-18(11-15)26-13-25-17/h1-6,11,19H,7-10,12-13H2,(H,22,24)
InChIKeyUJXQSRREVFIPMI-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.46
Rot. Bonds3

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

7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 90630918) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
PubChem CID90630918
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21ClN2O3S/c21-16-4-1-14(2-5-16)12-22-20(24)23-8-7-19(27-10-9-23)15-3-6-17-18(11-15)26-13-25-17/h1-6,11,19H,7-10,12-13H2,(H,22,24)
InChIKeyUJXQSRREVFIPMI-UHFFFAOYSA-N
XLogP4.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630892
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]propan-1-one
CID 90630573
7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 90630925
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]-(5-chloro-2-nitrophenyl)methanone
CID 90630640
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide (CID 90630918) is 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide is O=C(NCc1ccc(Cl)cc1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is UJXQSRREVFIPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-16-4-1-14(2-5-16)12-22-20(24)23-8-7-19(27-10-9-23)15-3-6-17-18(11-15)26-13-25-17/h1-6,11,19H,7-10,12-13H2,(H,22,24).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 404.92 g/mol, XLogP of 4.46, 3 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)methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90630918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).