(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride

C18H26ClN3O3S — CID 120790893

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)O1
InChIInChI=1S/C18H25N3O3S.ClH/c19-12-15-5-6-16(24-15)18(23)20-14-3-1-13(2-4-14)11-17(22)21-7-9-25-10-8-21;/h1-4,15-16H,5-12,19H2,(H,20,23);1H/t15-,16+;/m1./s1
InChIKeyAGKBOCRPAREYLH-RCPFAERMSA-N
MW399.94 g/mol
LogP1.67
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120790893) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120790893
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)O1
InChIInChI=1S/C18H25N3O3S.ClH/c19-12-15-5-6-16(24-15)18(23)20-14-3-1-13(2-4-14)11-17(22)21-7-9-25-10-8-21;/h1-4,15-16H,5-12,19H2,(H,20,23);1H/t15-,16+;/m1./s1
InChIKeyAGKBOCRPAREYLH-RCPFAERMSA-N
XLogP1.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
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CID 120785287
N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]morpholine-2-carboxamide
CID 119761357
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
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CID 120785402
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[4-(morpholine-4-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786426
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
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CID 120790880
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 120787190
1-(4-methylcyclohexyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60612038
(2S,5R)-5-(aminomethyl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]oxolane-2-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120790893) is (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is AGKBOCRPAREYLH-RCPFAERMSA-N. The full InChI is InChI=1S/C18H25N3O3S.ClH/c19-12-15-5-6-16(24-15)18(23)20-14-3-1-13(2-4-14)11-17(22)21-7-9-25-10-8-21;/h1-4,15-16H,5-12,19H2,(H,20,23);1H/t15-,16+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 399.94 g/mol, XLogP of 1.67, 5 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-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).