4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride

C13H25ClN2O2S — CID 120928615

IUPAC4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCC2CCSCC2)CCOCC1
InChIInChI=1S/C13H24N2O2S.ClH/c14-10-13(3-5-17-6-4-13)12(16)15-9-11-1-7-18-8-2-11;/h11H,1-10,14H2,(H,15,16);1H
InChIKeyVPFLUXHMXZXLGQ-UHFFFAOYSA-N
MW308.88 g/mol
LogP1.42
Rot. Bonds4

About 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride (PubChem CID 120928615) has the molecular formula C13H25ClN2O2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride
PubChem CID120928615
Molecular FormulaC13H25ClN2O2S
Molecular Weight308.88 g/mol
Exact Mass308.13
IUPAC Name4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCC2CCSCC2)CCOCC1
InChIInChI=1S/C13H24N2O2S.ClH/c14-10-13(3-5-17-6-4-13)12(16)15-9-11-1-7-18-8-2-11;/h11H,1-10,14H2,(H,15,16);1H
InChIKeyVPFLUXHMXZXLGQ-UHFFFAOYSA-N
XLogP1.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-(thiolan-3-ylmethyl)cyclohexane-1-carboxamide
CID 107296158
4-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxane-4-carboxamide
CID 114097725
1-(aminomethyl)-N-(cyclobutylmethyl)cyclobutane-1-carboxamide
CID 80587767
4-(aminomethyl)-N-[(2-propan-2-yloxan-3-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120937132
1-(aminomethyl)-N-(oxan-3-ylmethyl)cyclopropane-1-carboxamide
CID 80588032
4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride
CID 120941831
4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
CID 120929562
4-(aminomethyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]oxane-4-carboxamide
CID 120940265
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
1-amino-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
CID 81168701
4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide
CID 120941832
4-(aminomethyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]oxane-4-carboxamide;dihydrochloride
CID 120940109

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride (CID 120928615) is 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)NCC2CCSCC2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride?
The InChIKey is VPFLUXHMXZXLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S.ClH/c14-10-13(3-5-17-6-4-13)12(16)15-9-11-1-7-18-8-2-11;/h11H,1-10,14H2,(H,15,16);1H.
What are the key properties of 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride has a molecular weight of 308.88 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120928615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).