(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

C18H27ClN4O3 — CID 120634765

IUPAC(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)CCN1.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-12-10-13(6-7-19-12)17(23)20-14-4-5-16-15(11-14)22(18(24)25-16)9-8-21(2)3;/h4-5,11-13,19H,6-10H2,1-3H3,(H,20,23);1H/t12-,13-;/m0./s1
InChIKeyUMYRVCPTGXHEOQ-QNTKWALQSA-N
MW382.89 g/mol
LogP1.90
Rot. Bonds5

About (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120634765) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120634765
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)CCN1.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-12-10-13(6-7-19-12)17(23)20-14-4-5-16-15(11-14)22(18(24)25-16)9-8-21(2)3;/h4-5,11-13,19H,6-10H2,1-3H3,(H,20,23);1H/t12-,13-;/m0./s1
InChIKeyUMYRVCPTGXHEOQ-QNTKWALQSA-N
XLogP1.90
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
CID 120634766
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride
CID 119869127
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119869173
2-amino-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799357
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119869141
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111432562
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-5,6,7,8-tetrahydroquinoline-8-carboxamide
CID 126768498
4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide
CID 126769612
4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride
CID 120940470
3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
CID 166202142
(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 51128831

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120634765) is (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is UMYRVCPTGXHEOQ-QNTKWALQSA-N. The full InChI is InChI=1S/C18H26N4O3.ClH/c1-12-10-13(6-7-19-12)17(23)20-14-4-5-16-15(11-14)22(18(24)25-16)9-8-21(2)3;/h4-5,11-13,19H,6-10H2,1-3H3,(H,20,23);1H/t12-,13-;/m0./s1.
What are the key properties of (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120634765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).