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

C17H22ClN3O2S — CID 120783305

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3CC[C@H](CN)O3)n2)cc1C.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-10-3-4-12(7-11(10)2)14-9-23-17(19-14)20-16(21)15-6-5-13(8-18)22-15;/h3-4,7,9,13,15H,5-6,8,18H2,1-2H3,(H,19,20,21);1H/t13-,15+;/m1./s1
InChIKeyCUAYVQOMTHVXRU-PBCQUBLHSA-N
MW367.90 g/mol
LogP3.29
Rot. Bonds4

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

(2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120783305) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120783305
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3CC[C@H](CN)O3)n2)cc1C.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-10-3-4-12(7-11(10)2)14-9-23-17(19-14)20-16(21)15-6-5-13(8-18)22-15;/h3-4,7,9,13,15H,5-6,8,18H2,1-2H3,(H,19,20,21);1H/t13-,15+;/m1./s1
InChIKeyCUAYVQOMTHVXRU-PBCQUBLHSA-N
XLogP3.29
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783279
(2S,5R)-5-(aminomethyl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783531
(2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120783938
(2S,5R)-5-(aminomethyl)-N-(4-phenyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 120782636
(2S,5R)-5-(aminomethyl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120783542
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1224000
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733842
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]morpholine-2-carboxamide;hydrochloride
CID 119677147
(2S,5R)-5-(aminomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783691
1-acetyl-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 17453393
(2S,5R)-5-(aminomethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120784117
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 119677139

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride (CID 120783305) is (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride is Cc1ccc(-c2csc(NC(=O)[C@@H]3CC[C@H](CN)O3)n2)cc1C.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is CUAYVQOMTHVXRU-PBCQUBLHSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-10-3-4-12(7-11(10)2)14-9-23-17(19-14)20-16(21)15-6-5-13(8-18)22-15;/h3-4,7,9,13,15H,5-6,8,18H2,1-2H3,(H,19,20,21);1H/t13-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 3.29, 4 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-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120783305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).