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

C30H25Cl2N3O2S — CID 156849471

IUPACmethyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C30H25Cl2N3O2S/c1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20/h4-11,13-17H,12H2,1-3H3,(H,33,34,35)
InChIKeyBTBRZEJJTDOBEE-UHFFFAOYSA-N
MW562.52 g/mol
LogP9.06
Rot. Bonds7

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

methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate (PubChem CID 156849471) has the molecular formula C30H25Cl2N3O2S and a molecular weight of 562.52 g/mol. Its IUPAC name is methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate
PubChem CID156849471
Molecular FormulaC30H25Cl2N3O2S
Molecular Weight562.52 g/mol
Exact Mass561.10
IUPAC Namemethyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C30H25Cl2N3O2S/c1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20/h4-11,13-17H,12H2,1-3H3,(H,33,34,35)
InChIKeyBTBRZEJJTDOBEE-UHFFFAOYSA-N
XLogP9.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate (CID 156849471) is methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.
What is the InChIKey of methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
The InChIKey is BTBRZEJJTDOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O2S/c1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20/h4-11,13-17H,12H2,1-3H3,(H,33,34,35).
What are the key properties of methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate has a molecular weight of 562.52 g/mol, XLogP of 9.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 156849471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).