5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one

C24H28ClN5O3 — CID 121114945

IUPAC5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C24H28ClN5O3/c1-15-20(21(27-33-15)18-9-5-6-10-19(18)25)23(31)29-13-11-16(12-14-29)22-26-28(2)24(32)30(22)17-7-3-4-8-17/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3
InChIKeyZKBRQMFHSBEEAG-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.33
Rot. Bonds4

About 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one

5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 121114945) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one
PubChem CID121114945
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C24H28ClN5O3/c1-15-20(21(27-33-15)18-9-5-6-10-19(18)25)23(31)29-13-11-16(12-14-29)22-26-28(2)24(32)30(22)17-7-3-4-8-17/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3
InChIKeyZKBRQMFHSBEEAG-UHFFFAOYSA-N
XLogP4.33
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one (CID 121114945) is 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1.
What is the InChIKey of 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is ZKBRQMFHSBEEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-15-20(21(27-33-15)18-9-5-6-10-19(18)25)23(31)29-13-11-16(12-14-29)22-26-28(2)24(32)30(22)17-7-3-4-8-17/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3.
What are the key properties of 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 469.97 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121114945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).