N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide

C30H29ClFN3OS — CID 155563122

IUPACN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H29ClFN3OS/c1-19-6-10-21(11-7-19)27-28(22-12-8-20(2)9-13-22)37-30(33-27)34-29(36)23-14-16-35(17-15-23)18-24-25(31)4-3-5-26(24)32/h3-13,23H,14-18H2,1-2H3,(H,33,34,36)
InChIKeyBAIXDTONAFBRQB-UHFFFAOYSA-N
MW534.10 g/mol
LogP7.74
Rot. Bonds6

About N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide

N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 155563122) has the molecular formula C30H29ClFN3OS and a molecular weight of 534.10 g/mol. Its IUPAC name is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID155563122
Molecular FormulaC30H29ClFN3OS
Molecular Weight534.10 g/mol
Exact Mass533.17
IUPAC NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H29ClFN3OS/c1-19-6-10-21(11-7-19)27-28(22-12-8-20(2)9-13-22)37-30(33-27)34-29(36)23-14-16-35(17-15-23)18-24-25(31)4-3-5-26(24)32/h3-13,23H,14-18H2,1-2H3,(H,33,34,36)
InChIKeyBAIXDTONAFBRQB-UHFFFAOYSA-N
XLogP7.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 57.74
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-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide (CID 155563122) is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide is Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is BAIXDTONAFBRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3OS/c1-19-6-10-21(11-7-19)27-28(22-12-8-20(2)9-13-22)37-30(33-27)34-29(36)23-14-16-35(17-15-23)18-24-25(31)4-3-5-26(24)32/h3-13,23H,14-18H2,1-2H3,(H,33,34,36).
What are the key properties of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 534.10 g/mol, XLogP of 7.74, 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-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 155563122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).