2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C21H28N4O2 — CID 94143722

IUPAC2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC(C)=C[C@@H]1[C@H](C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1(C)C
InChIInChI=1S/C21H28N4O2/c1-13(2)11-15-17(21(15,3)4)19(26)24-7-9-25(10-8-24)20-16(12-22)23-18(27-20)14-5-6-14/h11,14-15,17H,5-10H2,1-4H3/t15-,17-/m1/s1
InChIKeyAQAPCVIWQCEVEE-NVXWUHKLSA-N
MW368.48 g/mol
LogP3.31
Rot. Bonds4

About 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 94143722) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID94143722
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC(C)=C[C@@H]1[C@H](C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1(C)C
InChIInChI=1S/C21H28N4O2/c1-13(2)11-15-17(21(15,3)4)19(26)24-7-9-25(10-8-24)20-16(12-22)23-18(27-20)14-5-6-14/h11,14-15,17H,5-10H2,1-4H3/t15-,17-/m1/s1
InChIKeyAQAPCVIWQCEVEE-NVXWUHKLSA-N
XLogP3.31
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 94143722) is 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CC(C)=C[C@@H]1[C@H](C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1(C)C.
What is the InChIKey of 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is AQAPCVIWQCEVEE-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13(2)11-15-17(21(15,3)4)19(26)24-7-9-25(10-8-24)20-16(12-22)23-18(27-20)14-5-6-14/h11,14-15,17H,5-10H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 368.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 94143722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).