N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

C17H24ClN3O2S — CID 90569312

IUPACN-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C17H24ClN3O2S/c18-14-2-4-15(5-3-14)19-17(22)21-6-1-11-24-13-16(21)12-20-7-9-23-10-8-20/h2-5,16H,1,6-13H2,(H,19,22)
InChIKeyRIGQMSAGOOWVEF-UHFFFAOYSA-N
MW369.92 g/mol
LogP3.01
Rot. Bonds3

About N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90569312) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90569312
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC NameN-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C17H24ClN3O2S/c18-14-2-4-15(5-3-14)19-17(22)21-6-1-11-24-13-16(21)12-20-7-9-23-10-8-20/h2-5,16H,1,6-13H2,(H,19,22)
InChIKeyRIGQMSAGOOWVEF-UHFFFAOYSA-N
XLogP3.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105340
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568985
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353
3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569330
4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 97105402
N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569005
(2R)-N-(3-chloro-5-fluorophenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 97057326
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90569312) is N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is RIGQMSAGOOWVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2S/c18-14-2-4-15(5-3-14)19-17(22)21-6-1-11-24-13-16(21)12-20-7-9-23-10-8-20/h2-5,16H,1,6-13H2,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 369.92 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90569312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).