[(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H20F3N5OS — CID 24815582

IUPAC[(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2cnc3cc(F)c(F)cc3n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H20F3N5OS/c1-12-31-23(24(35-12)13-2-4-15(26)5-3-13)25(34)33-11-14-6-16(14)21(33)9-30-22-10-29-19-7-17(27)18(28)8-20(19)32-22/h2-5,7-8,10,14,16,21H,6,9,11H2,1H3,(H,30,32)/t14-,16-,21-/m1/s1
InChIKeyQNNZWZNMPHOAIZ-IUSZMWJPSA-N
MW495.53 g/mol
LogP5.05
Rot. Bonds5

About [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 24815582) has the molecular formula C25H20F3N5OS and a molecular weight of 495.53 g/mol. Its IUPAC name is [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID24815582
Molecular FormulaC25H20F3N5OS
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name[(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2cnc3cc(F)c(F)cc3n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H20F3N5OS/c1-12-31-23(24(35-12)13-2-4-15(26)5-3-13)25(34)33-11-14-6-16(14)21(33)9-30-22-10-29-19-7-17(27)18(28)8-20(19)32-22/h2-5,7-8,10,14,16,21H,6,9,11H2,1H3,(H,30,32)/t14-,16-,21-/m1/s1
InChIKeyQNNZWZNMPHOAIZ-IUSZMWJPSA-N
XLogP5.05
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25123277
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl) N-[[(1S,2S,5R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68633903
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123481519
[(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 68634995
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68632496
2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815097
2,5-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]pyrazole-3-carboxamide
CID 90834436
5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66997903
N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide
CID 66998592
[(1S,2R,5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650121
[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650119

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 24815582) is [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2cnc3cc(F)c(F)cc3n2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is QNNZWZNMPHOAIZ-IUSZMWJPSA-N. The full InChI is InChI=1S/C25H20F3N5OS/c1-12-31-23(24(35-12)13-2-4-15(26)5-3-13)25(34)33-11-14-6-16(14)21(33)9-30-22-10-29-19-7-17(27)18(28)8-20(19)32-22/h2-5,7-8,10,14,16,21H,6,9,11H2,1H3,(H,30,32)/t14-,16-,21-/m1/s1.
What are the key properties of [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 495.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 24815582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).