(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C24H21N5O3S — CID 127046635

IUPAC(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESN#Cc1cccc(OC(=O)N2CCN(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIInChI=1S/C24H21N5O3S/c25-15-17-5-4-8-19(13-17)31-24(30)29-11-9-28(10-12-29)23-26-21(16-33-23)20-14-22(32-27-20)18-6-2-1-3-7-18/h1-8,13,16,22H,9-12,14H2
InChIKeyJHMJDWDCRXDUPO-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.20
Rot. Bonds4

About (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 127046635) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID127046635
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESN#Cc1cccc(OC(=O)N2CCN(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIInChI=1S/C24H21N5O3S/c25-15-17-5-4-8-19(13-17)31-24(30)29-11-9-28(10-12-29)23-26-21(16-33-23)20-14-22(32-27-20)18-6-2-1-3-7-18/h1-8,13,16,22H,9-12,14H2
InChIKeyJHMJDWDCRXDUPO-UHFFFAOYSA-N
XLogP4.20
TPSA91.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 127046635) is (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is N#Cc1cccc(OC(=O)N2CCN(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1.
What is the InChIKey of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is JHMJDWDCRXDUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c25-15-17-5-4-8-19(13-17)31-24(30)29-11-9-28(10-12-29)23-26-21(16-33-23)20-14-22(32-27-20)18-6-2-1-3-7-18/h1-8,13,16,22H,9-12,14H2.
What are the key properties of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 127046635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).