5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide

C12H22N2O2S — CID 80600982

IUPAC5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide
SMILESNCC1CCC(C(=O)NCC2CCCCS2)O1
InChIInChI=1S/C12H22N2O2S/c13-7-9-4-5-11(16-9)12(15)14-8-10-3-1-2-6-17-10/h9-11H,1-8,13H2,(H,14,15)
InChIKeyGIFNTRRWZNCJET-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.89
Rot. Bonds4

About 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide

5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide (PubChem CID 80600982) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide
PubChem CID80600982
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide
SMILESNCC1CCC(C(=O)NCC2CCCCS2)O1
InChIInChI=1S/C12H22N2O2S/c13-7-9-4-5-11(16-9)12(15)14-8-10-3-1-2-6-17-10/h9-11H,1-8,13H2,(H,14,15)
InChIKeyGIFNTRRWZNCJET-UHFFFAOYSA-N
XLogP0.89
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945469
(2S,5R)-5-(aminomethyl)-N-(cyclohexylmethyl)oxolane-2-carboxamide
CID 120782860
5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 80612893
(2S,5R)-5-(aminomethyl)-N-(oxan-2-ylmethyl)oxolane-2-carboxamide
CID 120789270
(2S,5R)-5-(aminomethyl)-N-[2-(2-methylcyclohexyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793047
(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride
CID 120796881
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexyl-2-hydroxyethyl)oxolane-2-carboxamide;hydrochloride
CID 120788183
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclobutyl)methyl]oxolane-2-carboxamide
CID 120794770
(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120795481
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide (CID 80600982) is 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide is NCC1CCC(C(=O)NCC2CCCCS2)O1.
What is the InChIKey of 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide?
The InChIKey is GIFNTRRWZNCJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c13-7-9-4-5-11(16-9)12(15)14-8-10-3-1-2-6-17-10/h9-11H,1-8,13H2,(H,14,15).
What are the key properties of 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide?
5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide has a molecular weight of 258.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide is sourced from PubChem (CID 80600982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).