N-(thiolan-2-ylmethyl)azepane-2-carboxamide

C12H22N2OS — CID 80584708

IUPACN-(thiolan-2-ylmethyl)azepane-2-carboxamide
SMILESO=C(NCC1CCCS1)C1CCCCCN1
InChIInChI=1S/C12H22N2OS/c15-12(11-6-2-1-3-7-13-11)14-9-10-5-4-8-16-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyOHNFRAFOUQIGLR-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.53
Rot. Bonds3

About N-(thiolan-2-ylmethyl)azepane-2-carboxamide

N-(thiolan-2-ylmethyl)azepane-2-carboxamide (PubChem CID 80584708) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(thiolan-2-ylmethyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(thiolan-2-ylmethyl)azepane-2-carboxamide
PubChem CID80584708
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(thiolan-2-ylmethyl)azepane-2-carboxamide
SMILESO=C(NCC1CCCS1)C1CCCCCN1
InChIInChI=1S/C12H22N2OS/c15-12(11-6-2-1-3-7-13-11)14-9-10-5-4-8-16-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyOHNFRAFOUQIGLR-UHFFFAOYSA-N
XLogP1.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(thian-2-ylmethyl)piperidine-2-carboxamide
CID 80599886
N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide
CID 113489395
(2R)-N-(1,4-dithian-2-ylmethyl)pyrrolidine-2-carboxamide
CID 103797025
N-(cyclooctylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119299438
N-(cyclobutylmethyl)azepane-2-carboxamide
CID 64564563
4-hydroxy-N-(thiolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 80584481
(2S)-N-(thiolan-3-ylmethyl)piperidine-2-carboxamide
CID 107296038
N-[(5-oxopyrrolidin-2-yl)methyl]azocane-2-carboxamide
CID 114240154
N-[(2,2-dimethylcyclopropyl)methyl]azepane-2-carboxamide
CID 104954794
N-(oxan-4-ylmethyl)azocane-2-carboxamide
CID 114240145
2-methyl-N-(thiolan-2-ylmethyl)piperidine-4-carboxamide
CID 106740363
2-methyl-N-(thian-2-ylmethyl)pyrrolidine-3-carboxamide
CID 80600883

Frequently Asked Questions

What is the IUPAC name of N-(thiolan-2-ylmethyl)azepane-2-carboxamide?
The IUPAC name of N-(thiolan-2-ylmethyl)azepane-2-carboxamide (CID 80584708) is N-(thiolan-2-ylmethyl)azepane-2-carboxamide.
What is the SMILES notation for N-(thiolan-2-ylmethyl)azepane-2-carboxamide?
The canonical SMILES for N-(thiolan-2-ylmethyl)azepane-2-carboxamide is O=C(NCC1CCCS1)C1CCCCCN1.
What is the InChIKey of N-(thiolan-2-ylmethyl)azepane-2-carboxamide?
The InChIKey is OHNFRAFOUQIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c15-12(11-6-2-1-3-7-13-11)14-9-10-5-4-8-16-10/h10-11,13H,1-9H2,(H,14,15).
What are the key properties of N-(thiolan-2-ylmethyl)azepane-2-carboxamide?
N-(thiolan-2-ylmethyl)azepane-2-carboxamide has a molecular weight of 242.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-2-ylmethyl)azepane-2-carboxamide is sourced from PubChem (CID 80584708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).