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

C29H29IN6O2S — CID 66884898

IUPACN-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cnc(OC4CCN(c5ccc(C#N)cc5)CC4)s3)CC2I)cc1
InChIInChI=1S/C29H29IN6O2S/c30-27-15-23(9-12-36(27)19-22-3-1-20(16-31)2-4-22)34-28(37)26-18-33-29(39-26)38-25-10-13-35(14-11-25)24-7-5-21(17-32)6-8-24/h1-8,18,23,25,27H,9-15,19H2,(H,34,37)
InChIKeyPRCMPLOOKOBTAA-UHFFFAOYSA-N
MW652.56 g/mol
LogP5.09
Rot. Bonds7

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

N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide (PubChem CID 66884898) has the molecular formula C29H29IN6O2S and a molecular weight of 652.56 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
PubChem CID66884898
Molecular FormulaC29H29IN6O2S
Molecular Weight652.56 g/mol
Exact Mass652.11
IUPAC NameN-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cnc(OC4CCN(c5ccc(C#N)cc5)CC4)s3)CC2I)cc1
InChIInChI=1S/C29H29IN6O2S/c30-27-15-23(9-12-36(27)19-22-3-1-20(16-31)2-4-22)34-28(37)26-18-33-29(39-26)38-25-10-13-35(14-11-25)24-7-5-21(17-32)6-8-24/h1-8,18,23,25,27H,9-15,19H2,(H,34,37)
InChIKeyPRCMPLOOKOBTAA-UHFFFAOYSA-N
XLogP5.09
TPSA105.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
CID 44469533
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
CID 44469535
N-[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]-2-fluoro-1,3-thiazole-5-carboxamide
CID 66558043
N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide
CID 70873772
1-[(4-Fluorophenyl)methyl]-4-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]amino]-2-oxoquinoline-3-carbonitrile
CID 117925500
N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
CID 123787559
N-[1-[3-(4-cyanophenyl)propyl]piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
CID 143884507
N-[4-[3-(4-cyanophenyl)propyl]cyclohexyl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
CID 161905288
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-[4-(fluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
CID 163444745
N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 86868756
N-(1-benzylpiperidin-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 117092838
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
CID 44469534

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide (CID 66884898) is N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3cnc(OC4CCN(c5ccc(C#N)cc5)CC4)s3)CC2I)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
The InChIKey is PRCMPLOOKOBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29IN6O2S/c30-27-15-23(9-12-36(27)19-22-3-1-20(16-31)2-4-22)34-28(37)26-18-33-29(39-26)38-25-10-13-35(14-11-25)24-7-5-21(17-32)6-8-24/h1-8,18,23,25,27H,9-15,19H2,(H,34,37).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?
N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide has a molecular weight of 652.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]-2-iodopiperidin-4-yl]-2-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 66884898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).