ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C24H27BrF3N3O2S — CID 167489900

IUPACethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(CCC(C)C)c(-c2ccc(Br)cc2)s1
InChIInChI=1S/C22H21BrF3N3O2S.C2H6/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26;1-2/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29);1-2H3
InChIKeyHGJOZRGCRGDMCW-UHFFFAOYSA-N
MW558.46 g/mol
LogP8.13
Rot. Bonds7

About ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 167489900) has the molecular formula C24H27BrF3N3O2S and a molecular weight of 558.46 g/mol. Its IUPAC name is ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID167489900
Molecular FormulaC24H27BrF3N3O2S
Molecular Weight558.46 g/mol
Exact Mass557.10
IUPAC Nameethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(CCC(C)C)c(-c2ccc(Br)cc2)s1
InChIInChI=1S/C22H21BrF3N3O2S.C2H6/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26;1-2/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29);1-2H3
InChIKeyHGJOZRGCRGDMCW-UHFFFAOYSA-N
XLogP8.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2113807
2-[(5-Bromo-pyridine-3-carbonyl)-amino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 1126047
Ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 59986457
1-[3-Bromo-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-3-carboxylic acid
CID 87861260
Tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 144983983
Methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 156506810
Methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate
CID 156518279
CID 156848945
CID 156848945
CID 156848946
CID 156848946
Methyl 2-[[4-(4-bromophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156848998
Methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 156849007
Methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156849013

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 167489900) is ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(CCC(C)C)c(-c2ccc(Br)cc2)s1.
What is the InChIKey of ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HGJOZRGCRGDMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O2S.C2H6/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26;1-2/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29);1-2H3.
What are the key properties of ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 558.46 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 167489900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).