N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide

C12H22N2OS2 — CID 113489395

IUPACN-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide
SMILESO=C(NCC1CSCCS1)C1CCCCCN1
InChIInChI=1S/C12H22N2OS2/c15-12(11-4-2-1-3-5-13-11)14-8-10-9-16-6-7-17-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyLLKGJLBMWNCWQX-UHFFFAOYSA-N
MW274.45 g/mol
LogP1.48
Rot. Bonds3

About N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide

N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide (PubChem CID 113489395) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide
PubChem CID113489395
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC NameN-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide
SMILESO=C(NCC1CSCCS1)C1CCCCCN1
InChIInChI=1S/C12H22N2OS2/c15-12(11-4-2-1-3-5-13-11)14-8-10-9-16-6-7-17-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyLLKGJLBMWNCWQX-UHFFFAOYSA-N
XLogP1.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,4-dithian-2-ylmethyl)pyrrolidine-2-carboxamide
CID 103797025
N-(thiolan-2-ylmethyl)azepane-2-carboxamide
CID 80584708
N-(thian-2-ylmethyl)piperidine-2-carboxamide
CID 80599886
(2S)-N-(thiolan-3-ylmethyl)piperidine-2-carboxamide
CID 107296038
N-(cyclooctylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119299438
N-(cyclobutylmethyl)azepane-2-carboxamide
CID 64564563
N-(1,4-dithian-2-ylmethyl)piperidine-3-carboxamide
CID 115734269
1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea
CID 95975061
(2S)-N-(thian-4-ylmethyl)pyrrolidine-2-carboxamide
CID 103796007
(2R)-N-(thian-4-ylmethyl)pyrrolidine-2-carboxamide
CID 103796004
2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120976194
N-[(5-oxopyrrolidin-2-yl)methyl]azocane-2-carboxamide
CID 114240154

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide (CID 113489395) is N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide is O=C(NCC1CSCCS1)C1CCCCCN1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide?
The InChIKey is LLKGJLBMWNCWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c15-12(11-4-2-1-3-5-13-11)14-8-10-9-16-6-7-17-10/h10-11,13H,1-9H2,(H,14,15).
What are the key properties of N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide?
N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide has a molecular weight of 274.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide is sourced from PubChem (CID 113489395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).