(2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride

C18H28ClN3O3S — CID 120791303

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCCCC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(=O)N1CCc2sccc2C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-2-3-14(20-17(22)15-5-4-13(10-19)24-15)18(23)21-8-6-16-12(11-21)7-9-25-16;/h7,9,13-15H,2-6,8,10-11,19H2,1H3,(H,20,22);1H/t13-,14?,15+;/m1./s1
InChIKeyYJAWLZIEAYLOIP-PLIHOYMGSA-N
MW401.96 g/mol
LogP1.85
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791303) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791303
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCCCC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(=O)N1CCc2sccc2C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-2-3-14(20-17(22)15-5-4-13(10-19)24-15)18(23)21-8-6-16-12(11-21)7-9-25-16;/h7,9,13-15H,2-6,8,10-11,19H2,1H3,(H,20,22);1H/t13-,14?,15+;/m1./s1
InChIKeyYJAWLZIEAYLOIP-PLIHOYMGSA-N
XLogP1.85
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

2-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975797
(2R,3R)-N-[(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]-3-methyloxolane-2-carboxamide
CID 97027212
(2S,4S)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]-2-methylpiperidine-4-carboxamide
CID 120629717
2-chloro-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]acetamide
CID 146085843
(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798949
2-(4-aminophenyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]acetamide
CID 119765404
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]benzamide
CID 52522702
(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide
CID 120798356
(2S,5R)-5-(aminomethyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120790959
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]pentanoic acid
CID 43631475
(2S)-N-[(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97213212

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride (CID 120791303) is (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride is CCCC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(=O)N1CCc2sccc2C1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is YJAWLZIEAYLOIP-PLIHOYMGSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-2-3-14(20-17(22)15-5-4-13(10-19)24-15)18(23)21-8-6-16-12(11-21)7-9-25-16;/h7,9,13-15H,2-6,8,10-11,19H2,1H3,(H,20,22);1H/t13-,14?,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.85, 6 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-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).