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

C18H26N4O3 — CID 120634766

IUPAC(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)CCN1
InChIInChI=1S/C18H26N4O3/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)/t12-,13-/m0/s1
InChIKeyJRUCBJUBXQABKO-STQMWFEESA-N
MW346.43 g/mol
LogP1.48
Rot. Bonds5

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

(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide (PubChem CID 120634766) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
PubChem CID120634766
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)CCN1
InChIInChI=1S/C18H26N4O3/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)/t12-,13-/m0/s1
InChIKeyJRUCBJUBXQABKO-STQMWFEESA-N
XLogP1.48
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide (CID 120634766) is (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)CCN1.
What is the InChIKey of (2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide?
The InChIKey is JRUCBJUBXQABKO-STQMWFEESA-N. The full InChI is InChI=1S/C18H26N4O3/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)/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?
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.48, 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 is sourced from PubChem (CID 120634766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).