N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide

C30H30FN3OS — CID 155555974

IUPACN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H30FN3OS/c1-20-6-10-23(11-7-20)27-28(24-12-8-21(2)9-13-24)36-30(32-27)33-29(35)25-14-16-34(17-15-25)19-22-4-3-5-26(31)18-22/h3-13,18,25H,14-17,19H2,1-2H3,(H,32,33,35)
InChIKeyPPTLIBORLIKETA-UHFFFAOYSA-N
MW499.66 g/mol
LogP7.08
Rot. Bonds6

About N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide

N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 155555974) has the molecular formula C30H30FN3OS and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID155555974
Molecular FormulaC30H30FN3OS
Molecular Weight499.66 g/mol
Exact Mass499.21
IUPAC NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H30FN3OS/c1-20-6-10-23(11-7-20)27-28(24-12-8-21(2)9-13-24)36-30(32-27)33-29(35)25-14-16-34(17-15-25)19-22-4-3-5-26(31)18-22/h3-13,18,25H,14-17,19H2,1-2H3,(H,32,33,35)
InChIKeyPPTLIBORLIKETA-UHFFFAOYSA-N
XLogP7.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide (CID 155555974) is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide is Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is PPTLIBORLIKETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3OS/c1-20-6-10-23(11-7-20)27-28(24-12-8-21(2)9-13-24)36-30(32-27)33-29(35)25-14-16-34(17-15-25)19-22-4-3-5-26(31)18-22/h3-13,18,25H,14-17,19H2,1-2H3,(H,32,33,35).
What are the key properties of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 155555974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).