4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide

C12H24N2O2S — CID 113493999

IUPAC4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide
SMILESCSC(C)CCNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-10(17-2)3-6-14-11(15)12(9-13)4-7-16-8-5-12/h10H,3-9,13H2,1-2H3,(H,14,15)
InChIKeyVKDPNAVLYAVOCM-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.00
Rot. Bonds6

About 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide

4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide (PubChem CID 113493999) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide
PubChem CID113493999
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide
SMILESCSC(C)CCNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-10(17-2)3-6-14-11(15)12(9-13)4-7-16-8-5-12/h10H,3-9,13H2,1-2H3,(H,14,15)
InChIKeyVKDPNAVLYAVOCM-UHFFFAOYSA-N
XLogP1.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid
CID 107836511
4-(aminomethyl)-N-[[1-(2-methylpropyl)cyclopropyl]methyl]oxane-4-carboxamide
CID 120937401
4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
CID 120929562
1-amino-3-methyl-N-(3-methylsulfanylbutyl)cyclohexane-1-carboxamide
CID 115739018
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
1-(aminomethyl)-N-(3-hydroxybutyl)cyclopentane-1-carboxamide
CID 81489303
4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide
CID 114171944
4-(aminomethyl)-N-(6-methylheptan-2-yl)oxane-4-carboxamide;hydrochloride
CID 120917393
4-(aminomethyl)-N-(2-morpholin-4-ylpropyl)oxane-4-carboxamide;dihydrochloride
CID 120939123
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide (CID 113493999) is 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide is CSC(C)CCNC(=O)C1(CN)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide?
The InChIKey is VKDPNAVLYAVOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(17-2)3-6-14-11(15)12(9-13)4-7-16-8-5-12/h10H,3-9,13H2,1-2H3,(H,14,15).
What are the key properties of 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide has a molecular weight of 260.40 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide is sourced from PubChem (CID 113493999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).