(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C29H31N3O4 — CID 46257572

IUPAC(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(OC)c(C2=NOC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1
InChIInChI=1S/C29H31N3O4/c1-34-23-13-14-26(35-2)24(19-23)25-20-27(36-30-25)29(33)32-17-15-31(16-18-32)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,27-28H,15-18,20H2,1-2H3
InChIKeyMSEKRRGSOOMIHN-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.13
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 46257572) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID46257572
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(OC)c(C2=NOC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1
InChIInChI=1S/C29H31N3O4/c1-34-23-13-14-26(35-2)24(19-23)25-20-27(36-30-25)29(33)32-17-15-31(16-18-32)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,27-28H,15-18,20H2,1-2H3
InChIKeyMSEKRRGSOOMIHN-UHFFFAOYSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46257569
3-(2,5-dimethoxyphenyl)-N-(1-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095866
(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 28855257
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 92734591
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638457
(5R)-N-tert-butyl-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503918
[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 17095718
(5S)-3-(2,5-dimethoxyphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503901
[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 20869160
(5R)-3-(2,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503886
3-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3236235
3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493674

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 46257572) is (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is COc1ccc(OC)c(C2=NOC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is MSEKRRGSOOMIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-34-23-13-14-26(35-2)24(19-23)25-20-27(36-30-25)29(33)32-17-15-31(16-18-32)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,27-28H,15-18,20H2,1-2H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 485.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 46257572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).