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

C23H28FN5OS — CID 56582482

IUPACN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCc1nc(CN2CCC(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)CC2)cs1
InChIInChI=1S/C23H28FN5OS/c1-15(22-12-25-29(16(22)2)21-6-4-19(24)5-7-21)26-23(30)18-8-10-28(11-9-18)13-20-14-31-17(3)27-20/h4-7,12,14-15,18H,8-11,13H2,1-3H3,(H,26,30)
InChIKeyXBFKIIMZKLNLBT-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.17
Rot. Bonds6

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

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 56582482) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID56582482
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCc1nc(CN2CCC(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)CC2)cs1
InChIInChI=1S/C23H28FN5OS/c1-15(22-12-25-29(16(22)2)21-6-4-19(24)5-7-21)26-23(30)18-8-10-28(11-9-18)13-20-14-31-17(3)27-20/h4-7,12,14-15,18H,8-11,13H2,1-3H3,(H,26,30)
InChIKeyXBFKIIMZKLNLBT-UHFFFAOYSA-N
XLogP4.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (CID 56582482) is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is Cc1nc(CN2CCC(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)CC2)cs1.
What is the InChIKey of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is XBFKIIMZKLNLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-15(22-12-25-29(16(22)2)21-6-4-19(24)5-7-21)26-23(30)18-8-10-28(11-9-18)13-20-14-31-17(3)27-20/h4-7,12,14-15,18H,8-11,13H2,1-3H3,(H,26,30).
What are the key properties of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 56582482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).