2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C20H23N5O2S — CID 47055415

IUPAC2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC(C)Sc1ncccc1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1
InChIInChI=1S/C20H23N5O2S/c1-13(2)28-18-15(4-3-7-22-18)19(26)24-8-10-25(11-9-24)20-16(12-21)23-17(27-20)14-5-6-14/h3-4,7,13-14H,5-6,8-11H2,1-2H3
InChIKeyJCIBXXMFEDVMDD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.28
Rot. Bonds5

About 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 47055415) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID47055415
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC(C)Sc1ncccc1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1
InChIInChI=1S/C20H23N5O2S/c1-13(2)28-18-15(4-3-7-22-18)19(26)24-8-10-25(11-9-24)20-16(12-21)23-17(27-20)14-5-6-14/h3-4,7,13-14H,5-6,8-11H2,1-2H3
InChIKeyJCIBXXMFEDVMDD-UHFFFAOYSA-N
XLogP3.28
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 47055415) is 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CC(C)Sc1ncccc1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1.
What is the InChIKey of 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is JCIBXXMFEDVMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-13(2)28-18-15(4-3-7-22-18)19(26)24-8-10-25(11-9-24)20-16(12-21)23-17(27-20)14-5-6-14/h3-4,7,13-14H,5-6,8-11H2,1-2H3.
What are the key properties of 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 397.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[4-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 47055415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).