7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide

C18H18Cl2N2OS — CID 90629872

IUPAC7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H18Cl2N2OS/c19-13-4-3-5-14(12-13)21-18(23)22-9-8-17(24-11-10-22)15-6-1-2-7-16(15)20/h1-7,12,17H,8-11H2,(H,21,23)
InChIKeySKNKZSVDHKKSRU-UHFFFAOYSA-N
MW381.33 g/mol
LogP5.71
Rot. Bonds2

About 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide

7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90629872) has the molecular formula C18H18Cl2N2OS and a molecular weight of 381.33 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90629872
Molecular FormulaC18H18Cl2N2OS
Molecular Weight381.33 g/mol
Exact Mass380.05
IUPAC Name7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H18Cl2N2OS/c19-13-4-3-5-14(12-13)21-18(23)22-9-8-17(24-11-10-22)15-6-1-2-7-16(15)20/h1-7,12,17H,8-11H2,(H,21,23)
InChIKeySKNKZSVDHKKSRU-UHFFFAOYSA-N
XLogP5.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide
CID 90629886
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 53214090
N-(3-chlorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 103655893
N-(3-chlorophenyl)-4-(4-hydroxybenzoyl)piperidine-1-carboxamide
CID 17445680
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide (CID 90629872) is 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is SKNKZSVDHKKSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2OS/c19-13-4-3-5-14(12-13)21-18(23)22-9-8-17(24-11-10-22)15-6-1-2-7-16(15)20/h1-7,12,17H,8-11H2,(H,21,23).
What are the key properties of 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide?
7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 381.33 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90629872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).