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

C24H20Cl2N4O2S — CID 156849089

IUPACmethyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccn2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
InChIInChI=1S/C24H20Cl2N4O2S/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/h4-13H,1-3H3,(H,28,29,30)
InChIKeyHZCFTSUMWWJJBP-UHFFFAOYSA-N
MW499.42 g/mol
LogP7.23
Rot. Bonds6

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

methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate (PubChem CID 156849089) has the molecular formula C24H20Cl2N4O2S and a molecular weight of 499.42 g/mol. Its IUPAC name is 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 Namemethyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
PubChem CID156849089
Molecular FormulaC24H20Cl2N4O2S
Molecular Weight499.42 g/mol
Exact Mass498.07
IUPAC Namemethyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccn2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
InChIInChI=1S/C24H20Cl2N4O2S/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/h4-13H,1-3H3,(H,28,29,30)
InChIKeyHZCFTSUMWWJJBP-UHFFFAOYSA-N
XLogP7.23
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate (CID 156849089) is 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 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 methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2ccccn2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.
What is the InChIKey of 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 HZCFTSUMWWJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S/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/h4-13H,1-3H3,(H,28,29,30).
What are the key properties of methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate?
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 499.42 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 156849089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).