N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide

C28H35F2N5OS — CID 11620686

IUPACN-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCn1nc(-c2cnc(C(=O)NC3CCC(Cc4ccccc4)(N4CCCCC4)CC3)s2)cc1C(C)(F)F
InChIInChI=1S/C28H35F2N5OS/c1-27(29,30)24-17-22(33-34(24)2)23-19-31-26(37-23)25(36)32-21-11-13-28(14-12-21,35-15-7-4-8-16-35)18-20-9-5-3-6-10-20/h3,5-6,9-10,17,19,21H,4,7-8,11-16,18H2,1-2H3,(H,32,36)
InChIKeyNBZKJGOSSSFSMB-UHFFFAOYSA-N
MW527.69 g/mol
LogP5.80
Rot. Bonds7

About N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide

N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 11620686) has the molecular formula C28H35F2N5OS and a molecular weight of 527.69 g/mol. Its IUPAC name is N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID11620686
Molecular FormulaC28H35F2N5OS
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC NameN-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCn1nc(-c2cnc(C(=O)NC3CCC(Cc4ccccc4)(N4CCCCC4)CC3)s2)cc1C(C)(F)F
InChIInChI=1S/C28H35F2N5OS/c1-27(29,30)24-17-22(33-34(24)2)23-19-31-26(37-23)25(36)32-21-11-13-28(14-12-21,35-15-7-4-8-16-35)18-20-9-5-3-6-10-20/h3,5-6,9-10,17,19,21H,4,7-8,11-16,18H2,1-2H3,(H,32,36)
InChIKeyNBZKJGOSSSFSMB-UHFFFAOYSA-N
XLogP5.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide (CID 11620686) is N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide is Cn1nc(-c2cnc(C(=O)NC3CCC(Cc4ccccc4)(N4CCCCC4)CC3)s2)cc1C(C)(F)F.
What is the InChIKey of N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is NBZKJGOSSSFSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5OS/c1-27(29,30)24-17-22(33-34(24)2)23-19-31-26(37-23)25(36)32-21-11-13-28(14-12-21,35-15-7-4-8-16-35)18-20-9-5-3-6-10-20/h3,5-6,9-10,17,19,21H,4,7-8,11-16,18H2,1-2H3,(H,32,36).
What are the key properties of N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide?
N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-4-piperidin-1-ylcyclohexyl)-5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 11620686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).