5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C21H24FN5O2 — CID 38802512

IUPAC5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN(Cc3ccc(F)cc3)C3CC3)CC2)o1
InChIInChI=1S/C21H24FN5O2/c1-15-24-19(12-23)21(29-15)26-10-8-25(9-11-26)20(28)14-27(18-6-7-18)13-16-2-4-17(22)5-3-16/h2-5,18H,6-11,13-14H2,1H3
InChIKeyPNXYOQLNLILVHL-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.31
Rot. Bonds6

About 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 38802512) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID38802512
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN(Cc3ccc(F)cc3)C3CC3)CC2)o1
InChIInChI=1S/C21H24FN5O2/c1-15-24-19(12-23)21(29-15)26-10-8-25(9-11-26)20(28)14-27(18-6-7-18)13-16-2-4-17(22)5-3-16/h2-5,18H,6-11,13-14H2,1H3
InChIKeyPNXYOQLNLILVHL-UHFFFAOYSA-N
XLogP2.31
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762
5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802173
2-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78818597
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 34968318
5-[4-[2-(4-methoxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 78871362
5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38801996
N-benzyl-1-[2-[4-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 38802505
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 46687069
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46687078
2-(4-fluorophenyl)-5-[4-(4-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587142
2-methyl-5-[4-[2-(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55733934

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 38802512) is 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CN(Cc3ccc(F)cc3)C3CC3)CC2)o1.
What is the InChIKey of 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is PNXYOQLNLILVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-15-24-19(12-23)21(29-15)26-10-8-25(9-11-26)20(28)14-27(18-6-7-18)13-16-2-4-17(22)5-3-16/h2-5,18H,6-11,13-14H2,1H3.
What are the key properties of 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 397.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38802512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).