4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide

C13H24N2O2S — CID 113310160

IUPAC4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
SMILESCC1(CNC(=O)C2(CN)CCOCC2)CCCS1
InChIInChI=1S/C13H24N2O2S/c1-12(3-2-8-18-12)10-15-11(16)13(9-14)4-6-17-7-5-13/h2-10,14H2,1H3,(H,15,16)
InChIKeyYPXDRPPYFQQAAG-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.14
Rot. Bonds4

About 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide (PubChem CID 113310160) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
PubChem CID113310160
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
SMILESCC1(CNC(=O)C2(CN)CCOCC2)CCCS1
InChIInChI=1S/C13H24N2O2S/c1-12(3-2-8-18-12)10-15-11(16)13(9-14)4-6-17-7-5-13/h2-10,14H2,1H3,(H,15,16)
InChIKeyYPXDRPPYFQQAAG-UHFFFAOYSA-N
XLogP1.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620
4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide
CID 120941156
4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide
CID 120941832
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride
CID 120941831
4-(aminomethyl)-N-[[1-(2-methylpropyl)cyclopropyl]methyl]oxane-4-carboxamide
CID 120937401
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 100741820
4-(aminomethyl)-N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120936241
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
1-(aminomethyl)-N-[(3-methyloxetan-3-yl)methyl]cyclohexane-1-carboxamide
CID 113309913

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide (CID 113310160) is 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide is CC1(CNC(=O)C2(CN)CCOCC2)CCCS1.
What is the InChIKey of 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide?
The InChIKey is YPXDRPPYFQQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-12(3-2-8-18-12)10-15-11(16)13(9-14)4-6-17-7-5-13/h2-10,14H2,1H3,(H,15,16).
What are the key properties of 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide has a molecular weight of 272.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 113310160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).