4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride

C12H23ClN2O2S — CID 120942952

IUPAC4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride
SMILESCN(C(=O)C1(CN)CCOCC1)C1CCSC1.Cl
InChIInChI=1S/C12H22N2O2S.ClH/c1-14(10-2-7-17-8-10)11(15)12(9-13)3-5-16-6-4-12;/h10H,2-9,13H2,1H3;1H
InChIKeyNLIAPEHYNKIEBB-UHFFFAOYSA-N
MW294.85 g/mol
LogP1.13
Rot. Bonds3

About 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride (PubChem CID 120942952) has the molecular formula C12H23ClN2O2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride
PubChem CID120942952
Molecular FormulaC12H23ClN2O2S
Molecular Weight294.85 g/mol
Exact Mass294.12
IUPAC Name4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride
SMILESCN(C(=O)C1(CN)CCOCC1)C1CCSC1.Cl
InChIInChI=1S/C12H22N2O2S.ClH/c1-14(10-2-7-17-8-10)11(15)12(9-13)3-5-16-6-4-12;/h10H,2-9,13H2,1H3;1H
InChIKeyNLIAPEHYNKIEBB-UHFFFAOYSA-N
XLogP1.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 115452254
4-(aminomethyl)-N-(1,2-dimethylpiperidin-4-yl)-N-methyloxane-4-carboxamide;dihydrochloride
CID 120942328
1-amino-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 65466990
1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096737
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 80596761
4-(aminomethyl)-N-(1-benzylpiperidin-4-yl)-N-methyloxane-4-carboxamide
CID 120941164
1-(aminomethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)cyclopropane-1-carboxamide
CID 115182657
4-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyloxane-4-carboxamide;hydrochloride
CID 120932569
4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120928615
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942
4-(aminomethyl)-N-methyl-N-(oxolan-2-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120922145
4-(aminomethyl)-N-cyclopropyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 78977172

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride (CID 120942952) is 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride is CN(C(=O)C1(CN)CCOCC1)C1CCSC1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride?
The InChIKey is NLIAPEHYNKIEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S.ClH/c1-14(10-2-7-17-8-10)11(15)12(9-13)3-5-16-6-4-12;/h10H,2-9,13H2,1H3;1H.
What are the key properties of 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride has a molecular weight of 294.85 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120942952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).