[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone

C25H22F3N5OS — CID 10141603

IUPAC[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1nc2cc(F)c(F)cc2nc1NCC1CCCCN1C(=O)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C25H22F3N5OS/c1-14-24(32-21-11-19(28)18(27)10-20(21)31-14)29-12-17-4-2-3-9-33(17)25(34)22-23(35-13-30-22)15-5-7-16(26)8-6-15/h5-8,10-11,13,17H,2-4,9,12H2,1H3,(H,29,32)
InChIKeyJJWVLQSISPXQFA-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.59
Rot. Bonds5

About [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone

[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 10141603) has the molecular formula C25H22F3N5OS and a molecular weight of 497.55 g/mol. Its IUPAC name is [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID10141603
Molecular FormulaC25H22F3N5OS
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1nc2cc(F)c(F)cc2nc1NCC1CCCCN1C(=O)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C25H22F3N5OS/c1-14-24(32-21-11-19(28)18(27)10-20(21)31-14)29-12-17-4-2-3-9-33(17)25(34)22-23(35-13-30-22)15-5-7-16(26)8-6-15/h5-8,10-11,13,17H,2-4,9,12H2,1H3,(H,29,32)
InChIKeyJJWVLQSISPXQFA-UHFFFAOYSA-N
XLogP5.59
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-2-carboxamide
CID 25232345
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 70681620
[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 70685892
(2-Methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 70696349
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 71603188
2-(3-{[5-(2-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.0]hept-6-yl)quinoxaline
CID 52919176
2-[[5-(3-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 67251499
5-[[4-(4-Methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide
CID 90034208
US10265307, Example 31
CID 90279545
[5-(4-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445442
3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118453943
US10138212, Example 69
CID 122445011

Frequently Asked Questions

What is the IUPAC name of [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone (CID 10141603) is [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone is Cc1nc2cc(F)c(F)cc2nc1NCC1CCCCN1C(=O)c1ncsc1-c1ccc(F)cc1.
What is the InChIKey of [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is JJWVLQSISPXQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5OS/c1-14-24(32-21-11-19(28)18(27)10-20(21)31-14)29-12-17-4-2-3-9-33(17)25(34)22-23(35-13-30-22)15-5-7-16(26)8-6-15/h5-8,10-11,13,17H,2-4,9,12H2,1H3,(H,29,32).
What are the key properties of [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
[2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 497.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 10141603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).