N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

C31H32F2N4OS — CID 1032454

IUPACN-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1
InChIInChI=1S/C31H32F2N4OS/c32-26-10-6-24(7-11-26)19-37(20-25-8-12-27(33)13-9-25)21-30-35-29(22-39-30)31(38)34-28-14-16-36(17-15-28)18-23-4-2-1-3-5-23/h1-13,22,28H,14-21H2,(H,34,38)
InChIKeyCJXWOOJFGKZZBP-UHFFFAOYSA-N
MW546.69 g/mol
LogP6.02
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 1032454) has the molecular formula C31H32F2N4OS and a molecular weight of 546.69 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID1032454
Molecular FormulaC31H32F2N4OS
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1
InChIInChI=1S/C31H32F2N4OS/c32-26-10-6-24(7-11-26)19-37(20-25-8-12-27(33)13-9-25)21-30-35-29(22-39-30)31(38)34-28-14-16-36(17-15-28)18-23-4-2-1-3-5-23/h1-13,22,28H,14-21H2,(H,34,38)
InChIKeyCJXWOOJFGKZZBP-UHFFFAOYSA-N
XLogP6.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032429
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 72893525
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4047993
N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4040671
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
N-(1-methylpiperidin-4-yl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783188
N-(1-benzylpiperidin-4-yl)-2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 52907438
N-(1-benzylpiperidin-4-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162651161
2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 42665314
N-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 1032454) is N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CJXWOOJFGKZZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4OS/c32-26-10-6-24(7-11-26)19-37(20-25-8-12-27(33)13-9-25)21-30-35-29(22-39-30)31(38)34-28-14-16-36(17-15-28)18-23-4-2-1-3-5-23/h1-13,22,28H,14-21H2,(H,34,38).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).