(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride

C14H18ClN3O2S — CID 120783043

IUPAC(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc2nc(NC(=O)[C@@H]3CC[C@H](CN)O3)sc2c1.Cl
InChIInChI=1S/C14H17N3O2S.ClH/c1-8-2-4-10-12(6-8)20-14(16-10)17-13(18)11-5-3-9(7-15)19-11;/h2,4,6,9,11H,3,5,7,15H2,1H3,(H,16,17,18);1H/t9-,11+;/m1./s1
InChIKeyMTLCFQDEKLTHRX-XQKZEKTMSA-N
MW327.84 g/mol
LogP2.47
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120783043) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
PubChem CID120783043
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc2nc(NC(=O)[C@@H]3CC[C@H](CN)O3)sc2c1.Cl
InChIInChI=1S/C14H17N3O2S.ClH/c1-8-2-4-10-12(6-8)20-14(16-10)17-13(18)11-5-3-9(7-15)19-11;/h2,4,6,9,11H,3,5,7,15H2,1H3,(H,16,17,18);1H/t9-,11+;/m1./s1
InChIKeyMTLCFQDEKLTHRX-XQKZEKTMSA-N
XLogP2.47
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120783044
(2S,5R)-5-(aminomethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120782820
(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120784969
(2S,5R)-5-(aminomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783691
(2S,5R)-5-(aminomethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120784117
(2S,5R)-5-(aminomethyl)-N-thieno[3,2-d][1,3]thiazol-2-yloxolane-2-carboxamide;hydrochloride
CID 120794207
(2S,5R)-5-(aminomethyl)-N-[4-methyl-5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120788775
(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797486
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide
CID 120784174
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride (CID 120783043) is (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride is Cc1ccc2nc(NC(=O)[C@@H]3CC[C@H](CN)O3)sc2c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is MTLCFQDEKLTHRX-XQKZEKTMSA-N. The full InChI is InChI=1S/C14H17N3O2S.ClH/c1-8-2-4-10-12(6-8)20-14(16-10)17-13(18)11-5-3-9(7-15)19-11;/h2,4,6,9,11H,3,5,7,15H2,1H3,(H,16,17,18);1H/t9-,11+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 327.84 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120783043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).