N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C20H18F3N3OS — CID 90610569

IUPACN-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1CCCN(c2nc3c(F)cccc3s2)C1
InChIInChI=1S/C20H18F3N3OS/c21-14-7-6-12(16(23)9-14)10-24-19(27)13-3-2-8-26(11-13)20-25-18-15(22)4-1-5-17(18)28-20/h1,4-7,9,13H,2-3,8,10-11H2,(H,24,27)
InChIKeyCMCNKTLCHYBIQN-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.25
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 90610569) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID90610569
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1CCCN(c2nc3c(F)cccc3s2)C1
InChIInChI=1S/C20H18F3N3OS/c21-14-7-6-12(16(23)9-14)10-24-19(27)13-3-2-8-26(11-13)20-25-18-15(22)4-1-5-17(18)28-20/h1,4-7,9,13H,2-3,8,10-11H2,(H,24,27)
InChIKeyCMCNKTLCHYBIQN-UHFFFAOYSA-N
XLogP4.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 90610427
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610490
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-3-carboxamide
CID 90610518
N-(4-cyanophenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610574
(3R)-N-[(2,4-difluorophenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
CID 95115025
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 90610546
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90604428
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 90604422
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 90609512
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(3-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604509
(3R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728581

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 90610569) is N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1F)C1CCCN(c2nc3c(F)cccc3s2)C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is CMCNKTLCHYBIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c21-14-7-6-12(16(23)9-14)10-24-19(27)13-3-2-8-26(11-13)20-25-18-15(22)4-1-5-17(18)28-20/h1,4-7,9,13H,2-3,8,10-11H2,(H,24,27).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90610569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).