(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

C25H28N4O4 — CID 34717220

IUPAC(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)no1
InChIInChI=1S/C25H28N4O4/c1-18-15-23(27-33-18)26-25(30)24(20-5-3-2-4-6-20)29-11-9-28(10-12-29)17-19-7-8-21-22(16-19)32-14-13-31-21/h2-8,15-16,24H,9-14,17H2,1H3,(H,26,27,30)/t24-/m0/s1
InChIKeyUNBDPKRJQVBSQF-DEOSSOPVSA-N
MW448.52 g/mol
LogP3.25
Rot. Bonds6

About (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (PubChem CID 34717220) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
PubChem CID34717220
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)no1
InChIInChI=1S/C25H28N4O4/c1-18-15-23(27-33-18)26-25(30)24(20-5-3-2-4-6-20)29-11-9-28(10-12-29)17-19-7-8-21-22(16-19)32-14-13-31-21/h2-8,15-16,24H,9-14,17H2,1H3,(H,26,27,30)/t24-/m0/s1
InChIKeyUNBDPKRJQVBSQF-DEOSSOPVSA-N
XLogP3.25
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide with MolForge

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Related Compounds

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenyl-2-(4-propylpiperazin-1-yl)acetamide
CID 30956561
(2S)-2-(4-acetylpiperazin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34680281
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 166218963
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34710983
N-(5-methyl-1,2-oxazol-3-yl)-2-phenyl-2-(4-pyridazin-3-ylpiperazin-1-yl)acetamide
CID 166180673
(2R)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 95619270
N-(2-hydroxyphenyl)-1-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 34722221
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenyl-2-pyrrol-1-ylacetamide
CID 52907271
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41142462
4-fluoro-N-[1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]piperidin-4-yl]benzamide
CID 46595293
1-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 94566097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (CID 34717220) is (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)no1.
What is the InChIKey of (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The InChIKey is UNBDPKRJQVBSQF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18-15-23(27-33-18)26-25(30)24(20-5-3-2-4-6-20)29-11-9-28(10-12-29)17-19-7-8-21-22(16-19)32-14-13-31-21/h2-8,15-16,24H,9-14,17H2,1H3,(H,26,27,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide has a molecular weight of 448.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is sourced from PubChem (CID 34717220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).