4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide

C25H27N5O2S — CID 67235672

IUPAC4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CCN(c3nc(-c4cc(C5=CCCC=C5)on4)cs3)CC2)c1
InChIInChI=1S/C25H27N5O2S/c1-17-8-9-18(2)20(14-17)26-24(31)29-10-12-30(13-11-29)25-27-22(16-33-25)21-15-23(32-28-21)19-6-4-3-5-7-19/h4,6-9,14-16H,3,5,10-13H2,1-2H3,(H,26,31)
InChIKeyDNLUMCCKKGMMPP-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.50
Rot. Bonds4

About 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide

4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 67235672) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
PubChem CID67235672
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CCN(c3nc(-c4cc(C5=CCCC=C5)on4)cs3)CC2)c1
InChIInChI=1S/C25H27N5O2S/c1-17-8-9-18(2)20(14-17)26-24(31)29-10-12-30(13-11-29)25-27-22(16-33-25)21-15-23(32-28-21)19-6-4-3-5-7-19/h4,6-9,14-16H,3,5,10-13H2,1-2H3,(H,26,31)
InChIKeyDNLUMCCKKGMMPP-UHFFFAOYSA-N
XLogP5.50
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide (CID 67235672) is 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide is Cc1ccc(C)c(NC(=O)N2CCN(c3nc(-c4cc(C5=CCCC=C5)on4)cs3)CC2)c1.
What is the InChIKey of 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is DNLUMCCKKGMMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-8-9-18(2)20(14-17)26-24(31)29-10-12-30(13-11-29)25-27-22(16-33-25)21-15-23(32-28-21)19-6-4-3-5-7-19/h4,6-9,14-16H,3,5,10-13H2,1-2H3,(H,26,31).
What are the key properties of 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 67235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).