N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide

C25H22ClFN4O2S — CID 167473479

IUPACN-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
SMILESCNCc1ccc(Cl)cc1-c1cnc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)c2)s1
InChIInChI=1S/C25H22ClFN4O2S/c1-15(25-29-13-22(34-25)19-11-18(26)9-7-16(19)12-28-2)30-24(33)17-8-10-23(32)31(14-17)21-6-4-3-5-20(21)27/h3-11,13-15,28H,12H2,1-2H3,(H,30,33)/t15-/m1/s1
InChIKeyNVAPPRXHBFOXCS-OAHLLOKOSA-N
MW497.00 g/mol
LogP4.96
Rot. Bonds7

About N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide

N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide (PubChem CID 167473479) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
PubChem CID167473479
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC NameN-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
SMILESCNCc1ccc(Cl)cc1-c1cnc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)c2)s1
InChIInChI=1S/C25H22ClFN4O2S/c1-15(25-29-13-22(34-25)19-11-18(26)9-7-16(19)12-28-2)30-24(33)17-8-10-23(32)31(14-17)21-6-4-3-5-20(21)27/h3-11,13-15,28H,12H2,1-2H3,(H,30,33)/t15-/m1/s1
InChIKeyNVAPPRXHBFOXCS-OAHLLOKOSA-N
XLogP4.96
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 166625910
5-[(3-chloro-5-fluorobenzoyl)amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide
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CID 68737415
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289527
1-[3-(4-Chloro-2-methylphenyl)-5-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122654144
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxamide
CID 135316892
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317195
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317197
N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317198
3-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
CID 137548885
N-[2-(4-chloro-3-fluorophenyl)phenyl]-1,3-thiazole-5-carboxamide
CID 141183960

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide (CID 167473479) is N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide is CNCc1ccc(Cl)cc1-c1cnc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)c2)s1.
What is the InChIKey of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The InChIKey is NVAPPRXHBFOXCS-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-15(25-29-13-22(34-25)19-11-18(26)9-7-16(19)12-28-2)30-24(33)17-8-10-23(32)31(14-17)21-6-4-3-5-20(21)27/h3-11,13-15,28H,12H2,1-2H3,(H,30,33)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 167473479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).