(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone

C25H30N3O2+ — CID 9041219

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H29N3O2/c1-18(2)24-22(19(3)26-30-24)25(29)28-16-14-27(15-17-28)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18,23H,14-17H2,1-3H3/p+1
InChIKeyCOCHUJZKAPYAPJ-UHFFFAOYSA-O
MW404.53 g/mol
LogP3.24
Rot. Bonds5

About (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone (PubChem CID 9041219) has the molecular formula C25H30N3O2+ and a molecular weight of 404.53 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
PubChem CID9041219
Molecular FormulaC25H30N3O2+
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H29N3O2/c1-18(2)24-22(19(3)26-30-24)25(29)28-16-14-27(15-17-28)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18,23H,14-17H2,1-3H3/p+1
InChIKeyCOCHUJZKAPYAPJ-UHFFFAOYSA-O
XLogP3.24
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone with MolForge

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Related Compounds

5-methyl-3,6-diphenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 4250909
5-methyl-3-phenyl-6-(p-[dimethylaminomethyl]phenyl)-isoxazolo[4,5-c]pyridin-4(5H)-one
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Mls003170801
CID 332790
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-4H,5H,6H,7H-pyrido[3,4-c][1,2]oxazol-6-yl]butan-1-one
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Cambridge id 5777587
CID 869900
N-(2-fluorobenzyl)-3,5-dimethyl-4-isoxazolecarboxamide
CID 1247514
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 4783580
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9268164
3-ethyl-5-methyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
CID 17174146
3-(2-chlorophenyl)-5-methyl-N-(1-phenylethyl)-4-isoxazolecarboxamide
CID 2788459
N-(3-Aminopropyl)-N-[1-[4,5-dihydro-3-methyl-4-oxo-5-(phenylmethyl)isoxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 9826132
5-Methyl-6-[4-(4-methyl-piperazin-1-ylmethyl)-phenyl]-3-phenyl-5H-isoxazolo[4,5-c]pyridin-4-one
CID 11223729

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone (CID 9041219) is (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone is Cc1noc(C(C)C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is COCHUJZKAPYAPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N3O2/c1-18(2)24-22(19(3)26-30-24)25(29)28-16-14-27(15-17-28)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18,23H,14-17H2,1-3H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 404.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 9041219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).