N-(azepan-4-yl)-N-methylthiolane-2-carboxamide

C12H22N2OS — CID 104974581

IUPACN-(azepan-4-yl)-N-methylthiolane-2-carboxamide
SMILESCN(C(=O)C1CCCS1)C1CCCNCC1
InChIInChI=1S/C12H22N2OS/c1-14(10-4-2-7-13-8-6-10)12(15)11-5-3-9-16-11/h10-11,13H,2-9H2,1H3
InChIKeyJSMRHPUBEOIJNH-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.48
Rot. Bonds2

About N-(azepan-4-yl)-N-methylthiolane-2-carboxamide

N-(azepan-4-yl)-N-methylthiolane-2-carboxamide (PubChem CID 104974581) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(azepan-4-yl)-N-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-N-methylthiolane-2-carboxamide
PubChem CID104974581
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(azepan-4-yl)-N-methylthiolane-2-carboxamide
SMILESCN(C(=O)C1CCCS1)C1CCCNCC1
InChIInChI=1S/C12H22N2OS/c1-14(10-4-2-7-13-8-6-10)12(15)11-5-3-9-16-11/h10-11,13H,2-9H2,1H3
InChIKeyJSMRHPUBEOIJNH-UHFFFAOYSA-N
XLogP1.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-N-methylthiane-2-carboxamide
CID 80596316
N-cyclobutyl-N-methylpiperidine-4-carboxamide
CID 115734286
N-methyl-N-piperidin-4-ylbicyclo[3.1.0]hexane-6-carboxamide
CID 81480295
N-cyclohexyl-N-methylpiperidine-4-carboxamide;hydrochloride
CID 56831937
(2S)-2-amino-N-(azepan-4-yl)-N-methylpropanamide;hydrochloride
CID 130626855
N-(azepan-4-yl)-N,2,3-trimethylbutanamide
CID 104974580
(3S)-N-cyclopentyl-N-methylpiperidine-3-carboxamide
CID 81123260
1-(azepan-4-yl)-3-cyclohexyl-1-methylurea
CID 107172653
2-hydroxy-N-methyl-N-piperidin-4-ylacetamide
CID 89098845
N-(piperidin-3-ylmethyl)-N-propan-2-ylthiolane-2-carboxamide
CID 106629118
N-(azepan-4-yl)-2,2,3,3-tetrafluoro-N-methylpropanamide
CID 104974731
N,N-diethylthiolane-2-carboxamide
CID 64592668

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-N-methylthiolane-2-carboxamide?
The IUPAC name of N-(azepan-4-yl)-N-methylthiolane-2-carboxamide (CID 104974581) is N-(azepan-4-yl)-N-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(azepan-4-yl)-N-methylthiolane-2-carboxamide?
The canonical SMILES for N-(azepan-4-yl)-N-methylthiolane-2-carboxamide is CN(C(=O)C1CCCS1)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-N-methylthiolane-2-carboxamide?
The InChIKey is JSMRHPUBEOIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-14(10-4-2-7-13-8-6-10)12(15)11-5-3-9-16-11/h10-11,13H,2-9H2,1H3.
What are the key properties of N-(azepan-4-yl)-N-methylthiolane-2-carboxamide?
N-(azepan-4-yl)-N-methylthiolane-2-carboxamide has a molecular weight of 242.39 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-N-methylthiolane-2-carboxamide is sourced from PubChem (CID 104974581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).