(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone

C24H23F3N4OS — CID 161418573

IUPAC(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone
SMILESCc1nc(C(=O)N2C3CC3CC[C@H]2CCc2nccc(C(F)(F)F)n2)c(-c2ccccc2)s1
InChIInChI=1S/C24H23F3N4OS/c1-14-29-21(22(33-14)15-5-3-2-4-6-15)23(32)31-17(8-7-16-13-18(16)31)9-10-20-28-12-11-19(30-20)24(25,26)27/h2-6,11-12,16-18H,7-10,13H2,1H3/t16?,17-,18?/m0/s1
InChIKeyVWKPVHOOJXWTTK-ADKAHSJRSA-N
MW472.54 g/mol
LogP5.55
Rot. Bonds5

About (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone

(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone (PubChem CID 161418573) has the molecular formula C24H23F3N4OS and a molecular weight of 472.54 g/mol. Its IUPAC name is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone
PubChem CID161418573
Molecular FormulaC24H23F3N4OS
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone
SMILESCc1nc(C(=O)N2C3CC3CC[C@H]2CCc2nccc(C(F)(F)F)n2)c(-c2ccccc2)s1
InChIInChI=1S/C24H23F3N4OS/c1-14-29-21(22(33-14)15-5-3-2-4-6-15)23(32)31-17(8-7-16-13-18(16)31)9-10-20-28-12-11-19(30-20)24(25,26)27/h2-6,11-12,16-18H,7-10,13H2,1H3/t16?,17-,18?/m0/s1
InChIKeyVWKPVHOOJXWTTK-ADKAHSJRSA-N
XLogP5.55
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone with MolForge

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Related Compounds

[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081101
[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67286470
[2-[2-(5-chloropyrimidin-2-yl)ethyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 159447392
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 171924824
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081765
[(2S,3aS,6aS)-2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68565508
N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
CID 67081607
2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 10229819
[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67081507
[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 142536059
N-cyclopentyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 110647439
[(2S)-2-[(5-fluoroimidazo[1,2-c]pyrimidin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67283624

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
The IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone (CID 161418573) is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone.
What is the SMILES notation for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
The canonical SMILES for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone is Cc1nc(C(=O)N2C3CC3CC[C@H]2CCc2nccc(C(F)(F)F)n2)c(-c2ccccc2)s1.
What is the InChIKey of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
The InChIKey is VWKPVHOOJXWTTK-ADKAHSJRSA-N. The full InChI is InChI=1S/C24H23F3N4OS/c1-14-29-21(22(33-14)15-5-3-2-4-6-15)23(32)31-17(8-7-16-13-18(16)31)9-10-20-28-12-11-19(30-20)24(25,26)27/h2-6,11-12,16-18H,7-10,13H2,1H3/t16?,17-,18?/m0/s1.
What are the key properties of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone has a molecular weight of 472.54 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone is sourced from PubChem (CID 161418573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).