[3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea

C23H24N4O3 — CID 56738135

IUPAC[3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea
SMILESNC(=O)NCCC(=O)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C23H24N4O3/c24-23(29)25-13-11-20(28)27-14-12-19-18(15-27)22(26-30-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H3,24,25,29)
InChIKeyMDEDLAVPAZHVLY-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.80
Rot. Bonds6

About [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea

[3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea (PubChem CID 56738135) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea.

Molecular Properties

Compound Name[3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea
PubChem CID56738135
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea
SMILESNC(=O)NCCC(=O)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C23H24N4O3/c24-23(29)25-13-11-20(28)27-14-12-19-18(15-27)22(26-30-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H3,24,25,29)
InChIKeyMDEDLAVPAZHVLY-UHFFFAOYSA-N
XLogP2.80
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea?
The IUPAC name of [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea (CID 56738135) is [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea.
What is the SMILES notation for [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea?
The canonical SMILES for [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea is NC(=O)NCCC(=O)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea?
The InChIKey is MDEDLAVPAZHVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-23(29)25-13-11-20(28)27-14-12-19-18(15-27)22(26-30-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H3,24,25,29).
What are the key properties of [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea?
[3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea has a molecular weight of 404.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]urea is sourced from PubChem (CID 56738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).