N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide

C29H32FN5O2S — CID 163444745

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cnc(OC4CCN(c5ccc(CF)cc5)CC4)s3)CC2)cc1
InChIInChI=1S/C29H32FN5O2S/c30-17-21-5-7-25(8-6-21)35-15-11-26(12-16-35)37-29-32-19-27(38-29)28(36)33-24-9-13-34(14-10-24)20-23-3-1-22(18-31)2-4-23/h1-8,19,24,26H,9-17,20H2,(H,33,36)
InChIKeyBBOBXQRNYCUOQP-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.93
Rot. Bonds8

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide (PubChem CID 163444745) has the molecular formula C29H32FN5O2S and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
PubChem CID163444745
Molecular FormulaC29H32FN5O2S
Molecular Weight533.67 g/mol
Exact Mass533.23
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cnc(OC4CCN(c5ccc(CF)cc5)CC4)s3)CC2)cc1
InChIInChI=1S/C29H32FN5O2S/c30-17-21-5-7-25(8-6-21)35-15-11-26(12-16-35)37-29-32-19-27(38-29)28(36)33-24-9-13-34(14-10-24)20-23-3-1-22(18-31)2-4-23/h1-8,19,24,26H,9-17,20H2,(H,33,36)
InChIKeyBBOBXQRNYCUOQP-UHFFFAOYSA-N
XLogP4.93
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide (CID 163444745) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3cnc(OC4CCN(c5ccc(CF)cc5)CC4)s3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
The InChIKey is BBOBXQRNYCUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2S/c30-17-21-5-7-25(8-6-21)35-15-11-26(12-16-35)37-29-32-19-27(38-29)28(36)33-24-9-13-34(14-10-24)20-23-3-1-22(18-31)2-4-23/h1-8,19,24,26H,9-17,20H2,(H,33,36).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163444745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).