5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole

C29H28N4OS — CID 142983117

IUPAC5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1csc(C2CCN(Cc3ccccc3-n3cccc3)CC2)n1
InChIInChI=1S/C29H28N4OS/c1-21-27(28(31-34-21)22-9-3-2-4-10-22)25-20-35-29(30-25)23-13-17-32(18-14-23)19-24-11-5-6-12-26(24)33-15-7-8-16-33/h2-12,15-16,20,23H,13-14,17-19H2,1H3
InChIKeyPSEUVKSBLKVZIV-UHFFFAOYSA-N
MW480.64 g/mol
LogP6.94
Rot. Bonds6

About 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole

5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole (PubChem CID 142983117) has the molecular formula C29H28N4OS and a molecular weight of 480.64 g/mol. Its IUPAC name is 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
PubChem CID142983117
Molecular FormulaC29H28N4OS
Molecular Weight480.64 g/mol
Exact Mass480.20
IUPAC Name5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1csc(C2CCN(Cc3ccccc3-n3cccc3)CC2)n1
InChIInChI=1S/C29H28N4OS/c1-21-27(28(31-34-21)22-9-3-2-4-10-22)25-20-35-29(30-25)23-13-17-32(18-14-23)19-24-11-5-6-12-26(24)33-15-7-8-16-33/h2-12,15-16,20,23H,13-14,17-19H2,1H3
InChIKeyPSEUVKSBLKVZIV-UHFFFAOYSA-N
XLogP6.94
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole (CID 142983117) is 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole is Cc1onc(-c2ccccc2)c1-c1csc(C2CCN(Cc3ccccc3-n3cccc3)CC2)n1.
What is the InChIKey of 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
The InChIKey is PSEUVKSBLKVZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4OS/c1-21-27(28(31-34-21)22-9-3-2-4-10-22)25-20-35-29(30-25)23-13-17-32(18-14-23)19-24-11-5-6-12-26(24)33-15-7-8-16-33/h2-12,15-16,20,23H,13-14,17-19H2,1H3.
What are the key properties of 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole has a molecular weight of 480.64 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-4-[2-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 142983117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).