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

C19H21ClN2OS — CID 90629887

IUPACN-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN2OS/c20-17-9-5-4-8-16(17)18-10-11-22(12-13-24-18)19(23)21-14-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,21,23)
InChIKeySFJOAVFPLVDPNG-UHFFFAOYSA-N
MW360.91 g/mol
LogP4.73
Rot. Bonds3

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

N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90629887) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90629887
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC NameN-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN2OS/c20-17-9-5-4-8-16(17)18-10-11-22(12-13-24-18)19(23)21-14-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,21,23)
InChIKeySFJOAVFPLVDPNG-UHFFFAOYSA-N
XLogP4.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
CID 90631414
7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629872
2-[1-(benzylcarbamoyl)piperidin-4-yl]benzoic acid
CID 166237312
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630386
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
N-benzyl-2-(2,3-dichlorophenyl)-1,3-thiazolidine-3-carboxamide
CID 5211610
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
CID 90629831
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide (CID 90629887) is N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide is O=C(NCc1ccccc1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is SFJOAVFPLVDPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c20-17-9-5-4-8-16(17)18-10-11-22(12-13-24-18)19(23)21-14-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,21,23).
What are the key properties of N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide?
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 360.91 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90629887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).