N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide

C15H23N3OS — CID 61423384

IUPACN-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide
SMILESCNC(C)c1cccc(NC(=O)N2CCCSCC2)c1
InChIInChI=1S/C15H23N3OS/c1-12(16-2)13-5-3-6-14(11-13)17-15(19)18-7-4-9-20-10-8-18/h3,5-6,11-12,16H,4,7-10H2,1-2H3,(H,17,19)
InChIKeyMFDLKTQAIBDDLS-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.94
Rot. Bonds3

About N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide

N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide (PubChem CID 61423384) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide
PubChem CID61423384
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide
SMILESCNC(C)c1cccc(NC(=O)N2CCCSCC2)c1
InChIInChI=1S/C15H23N3OS/c1-12(16-2)13-5-3-6-14(11-13)17-15(19)18-7-4-9-20-10-8-18/h3,5-6,11-12,16H,4,7-10H2,1-2H3,(H,17,19)
InChIKeyMFDLKTQAIBDDLS-UHFFFAOYSA-N
XLogP2.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide
CID 63627419
N-[3-[1-(methylamino)ethyl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 66370506
N-[3-(1-hydroxyethyl)phenyl]piperidine-1-carboxamide
CID 61348004
N-[4-[1-(methylamino)ethyl]phenyl]pyrrolidine-1-carboxamide
CID 61339985
(2R,6S)-2,6-dimethyl-N-[3-[1-(methylamino)ethyl]phenyl]piperidine-1-carboxamide
CID 104968384
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
3-(2-hydroxyethyl)-N-[3-[1-(methylamino)ethyl]phenyl]pyrrolidine-1-carboxamide
CID 114799612
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507738
N-[3-[1-(methylamino)ethyl]phenyl]cyclobutanecarboxamide
CID 43507810
1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261
3-methyl-N-(3-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47199347

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide (CID 61423384) is N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide is CNC(C)c1cccc(NC(=O)N2CCCSCC2)c1.
What is the InChIKey of N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is MFDLKTQAIBDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12(16-2)13-5-3-6-14(11-13)17-15(19)18-7-4-9-20-10-8-18/h3,5-6,11-12,16H,4,7-10H2,1-2H3,(H,17,19).
What are the key properties of N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide?
N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 293.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 61423384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).