1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

C22H21ClFN3OS — CID 26393007

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C22H21ClFN3OS/c23-19-5-4-15(10-20(19)24)12-27-8-6-16(7-9-27)22(28)26-18-3-1-2-17(11-18)21-13-29-14-25-21/h1-5,10-11,13-14,16H,6-9,12H2,(H,26,28)
InChIKeyRRNLBZIBKCXKFG-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.45
Rot. Bonds5

About 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide (PubChem CID 26393007) has the molecular formula C22H21ClFN3OS and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
PubChem CID26393007
Molecular FormulaC22H21ClFN3OS
Molecular Weight429.95 g/mol
Exact Mass429.11
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C22H21ClFN3OS/c23-19-5-4-15(10-20(19)24)12-27-8-6-16(7-9-27)22(28)26-18-3-1-2-17(11-18)21-13-29-14-25-21/h1-5,10-11,13-14,16H,6-9,12H2,(H,26,28)
InChIKeyRRNLBZIBKCXKFG-UHFFFAOYSA-N
XLogP5.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridin-4-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 42517113
1-ethyl-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 42528190
1-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 45019171
N-(4-carbamoylphenyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 38105132
(3S)-1-[(3-hydroxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
CID 26315659
1-[(4-bromophenyl)methyl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 43919037
1-[(3-acetylphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
CID 70757490
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
1-[(3-chlorophenyl)methyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 53284530
1-(4-chlorophenyl)-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 135376255
N-(4-bromo-3-chlorophenyl)-1-[(3-bromophenyl)methyl]piperidine-4-carboxamide
CID 43924887
N-(3-acetamidophenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45019946

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide (CID 26393007) is 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide is O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is RRNLBZIBKCXKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3OS/c23-19-5-4-15(10-20(19)24)12-27-8-6-16(7-9-27)22(28)26-18-3-1-2-17(11-18)21-13-29-14-25-21/h1-5,10-11,13-14,16H,6-9,12H2,(H,26,28).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 26393007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).