(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride

C18H24ClN3O4S — CID 120795485

IUPAC(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(CN(C(=O)[C@@H]2CC[C@H](CN)O2)c2nccs2)c(OC)c1.Cl
InChIInChI=1S/C18H23N3O4S.ClH/c1-23-13-4-3-12(16(9-13)24-2)11-21(18-20-7-8-26-18)17(22)15-6-5-14(10-19)25-15;/h3-4,7-9,14-15H,5-6,10-11,19H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyFZTHEPSCRBPXIC-LIOBNPLQSA-N
MW413.93 g/mol
LogP2.62
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120795485) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
PubChem CID120795485
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(CN(C(=O)[C@@H]2CC[C@H](CN)O2)c2nccs2)c(OC)c1.Cl
InChIInChI=1S/C18H23N3O4S.ClH/c1-23-13-4-3-12(16(9-13)24-2)11-21(18-20-7-8-26-18)17(22)15-6-5-14(10-19)25-15;/h3-4,7-9,14-15H,5-6,10-11,19H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyFZTHEPSCRBPXIC-LIOBNPLQSA-N
XLogP2.62
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1S,2R)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 96523719
(2S,4S)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 120637099
4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride
CID 120593724
N-[(2,4-dimethoxyphenyl)methyl]-4-(methylamino)-N-(1,3-thiazol-2-yl)butanamide
CID 119809960
N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940107
N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134458849
(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 97235832
(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120788732
2-(2,5-dimethoxyphenyl)-N-methyl-N-(1,3-thiazol-2-yl)acetamide
CID 78865572
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 134459398
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride (CID 120795485) is (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride is COc1ccc(CN(C(=O)[C@@H]2CC[C@H](CN)O2)c2nccs2)c(OC)c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is FZTHEPSCRBPXIC-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H23N3O4S.ClH/c1-23-13-4-3-12(16(9-13)24-2)11-21(18-20-7-8-26-18)17(22)15-6-5-14(10-19)25-15;/h3-4,7-9,14-15H,5-6,10-11,19H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 413.93 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).