ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate

C26H26Cl2N4O2S — CID 156849088

IUPACethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(-c2ccccn2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
InChIInChI=1S/C24H20Cl2N4O2S.C2H6/c1-13(2)21-20(14-7-8-17(25)18(26)11-14)29-24(33-21)30-22-16(23(31)32-3)10-15(12-28-22)19-6-4-5-9-27-19;1-2/h4-13H,1-3H3,(H,28,29,30);1-2H3
InChIKeyJVBNZCIUJGUKGU-UHFFFAOYSA-N
MW529.49 g/mol
LogP8.25
Rot. Bonds6

About ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate

ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate (PubChem CID 156849088) has the molecular formula C26H26Cl2N4O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
PubChem CID156849088
Molecular FormulaC26H26Cl2N4O2S
Molecular Weight529.49 g/mol
Exact Mass528.12
IUPAC Nameethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(-c2ccccn2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
InChIInChI=1S/C24H20Cl2N4O2S.C2H6/c1-13(2)21-20(14-7-8-17(25)18(26)11-14)29-24(33-21)30-22-16(23(31)32-3)10-15(12-28-22)19-6-4-5-9-27-19;1-2/h4-13H,1-3H3,(H,28,29,30);1-2H3
InChIKeyJVBNZCIUJGUKGU-UHFFFAOYSA-N
XLogP8.25
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(3-fluorophenyl)pyridine-3-carboxylic acid
CID 156849628
5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849750
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;ethane
CID 156849738
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849739
ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156849541
4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide
CID 167629346
methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 156850159
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
CID 156849001
2-[[5-(3,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;ethane
CID 167489803
methyl 2-chloro-5-(3-hydroxy-2-pyridinyl)benzoate
CID 53218200
methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
CID 167489914
methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
CID 156850124

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate (CID 156849088) is ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate is CC.COC(=O)c1cc(-c2ccccn2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.
What is the InChIKey of ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate?
The InChIKey is JVBNZCIUJGUKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S.C2H6/c1-13(2)21-20(14-7-8-17(25)18(26)11-14)29-24(33-21)30-22-16(23(31)32-3)10-15(12-28-22)19-6-4-5-9-27-19;1-2/h4-13H,1-3H3,(H,28,29,30);1-2H3.
What are the key properties of ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate?
ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate has a molecular weight of 529.49 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 156849088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).