N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide

C13H26N2OS — CID 114240218

IUPACN-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide
SMILESCSCCC(C)NC(=O)C1CCCCCCN1
InChIInChI=1S/C13H26N2OS/c1-11(8-10-17-2)15-13(16)12-7-5-3-4-6-9-14-12/h11-12,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyHZCURLJWSZWPDD-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.17
Rot. Bonds5

About N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide

N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide (PubChem CID 114240218) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide
PubChem CID114240218
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide
SMILESCSCCC(C)NC(=O)C1CCCCCCN1
InChIInChI=1S/C13H26N2OS/c1-11(8-10-17-2)15-13(16)12-7-5-3-4-6-9-14-12/h11-12,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyHZCURLJWSZWPDD-UHFFFAOYSA-N
XLogP2.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(1-methylsulfanylpropan-2-yl)piperidine-2-carboxamide
CID 103812007
N-(5-methylhexan-2-yl)piperidine-2-carboxamide
CID 43579330
(2S)-N-(4-hydroxybutan-2-yl)piperidine-2-carboxamide
CID 104914608
(2S)-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119330672
5-(azepane-2-carbonylamino)hexanoic acid
CID 82844956
N-(5,5-dimethylhexan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119330827
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
N-(1-methylsulfonylpropan-2-yl)azepane-2-carboxamide
CID 64643195
(2R)-N-(1-ethylsulfanylpropan-2-yl)piperidine-2-carboxamide
CID 103811787
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457376
methyl 3-[[(2R)-piperidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119695157
methyl 3-(piperidine-2-carbonylamino)butanoate;hydrochloride
CID 119274282

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide?
The IUPAC name of N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide (CID 114240218) is N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide?
The canonical SMILES for N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide is CSCCC(C)NC(=O)C1CCCCCCN1.
What is the InChIKey of N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide?
The InChIKey is HZCURLJWSZWPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(8-10-17-2)15-13(16)12-7-5-3-4-6-9-14-12/h11-12,14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide?
N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide has a molecular weight of 258.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutan-2-yl)azocane-2-carboxamide is sourced from PubChem (CID 114240218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).