4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide

C12H24N2O3S — CID 114171944

IUPAC4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCCSCCCO)CCOCC1
InChIInChI=1S/C12H24N2O3S/c13-10-12(2-6-17-7-3-12)11(16)14-4-9-18-8-1-5-15/h15H,1-10,13H2,(H,14,16)
InChIKeyIXKXBNDXLHDXAP-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.03
Rot. Bonds8

About 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide (PubChem CID 114171944) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide
PubChem CID114171944
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCCSCCCO)CCOCC1
InChIInChI=1S/C12H24N2O3S/c13-10-12(2-6-17-7-3-12)11(16)14-4-9-18-8-1-5-15/h15H,1-10,13H2,(H,14,16)
InChIKeyIXKXBNDXLHDXAP-UHFFFAOYSA-N
XLogP-0.03
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide
CID 113493999
1-(aminomethyl)-N-(4-hydroxybutyl)cyclobutane-1-carboxamide
CID 106842065
4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
CID 120929562
(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid
CID 107836511
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
4-(aminomethyl)-N-[2-(2-amino-2-oxoethoxy)ethyl]oxane-4-carboxamide
CID 106235075
1-(aminomethyl)-N-(5-hydroxypentyl)cyclohexane-1-carboxamide
CID 107317645
4-(aminomethyl)-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide;dihydrochloride
CID 120938295
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxane-4-carboxamide
CID 114097725
1-(aminomethyl)-N-[3-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 80587383
1-(aminomethyl)-N-[2-(2-hydroxyethoxy)ethyl]cyclopropane-1-carboxamide
CID 115453135

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide (CID 114171944) is 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide is NCC1(C(=O)NCCSCCCO)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide?
The InChIKey is IXKXBNDXLHDXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c13-10-12(2-6-17-7-3-12)11(16)14-4-9-18-8-1-5-15/h15H,1-10,13H2,(H,14,16).
What are the key properties of 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide has a molecular weight of 276.40 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 114171944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).