methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate

C26H31N3O2S — CID 167489914

IUPACmethyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
SMILESC/C=C(\CCCC)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)OC)nc1C(C)C
InChIInChI=1S/C26H31N3O2S/c1-6-8-12-18(7-2)23-22(17(3)4)28-26(32-23)29-24-21(25(30)31-5)15-20(16-27-24)19-13-10-9-11-14-19/h7,9-11,13-17H,6,8,12H2,1-5H3,(H,27,28,29)/b18-7+
InChIKeyYGTGYXMBIVQZQI-CNHKJKLMSA-N
MW449.62 g/mol
LogP7.45
Rot. Bonds9

About methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate

methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate (PubChem CID 167489914) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
PubChem CID167489914
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Namemethyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
SMILESC/C=C(\CCCC)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)OC)nc1C(C)C
InChIInChI=1S/C26H31N3O2S/c1-6-8-12-18(7-2)23-22(17(3)4)28-26(32-23)29-24-21(25(30)31-5)15-20(16-27-24)19-13-10-9-11-14-19/h7,9-11,13-17H,6,8,12H2,1-5H3,(H,27,28,29)/b18-7+
InChIKeyYGTGYXMBIVQZQI-CNHKJKLMSA-N
XLogP7.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate with MolForge

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Related Compounds

ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
CID 167489827
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
2-[[5-(5-phenylthiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 167489841
methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646341
2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(3-fluorophenyl)pyridine-3-carboxylic acid
CID 156849628
methyl 3-phenylquinoline-5-carboxylate
CID 15789216
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077
methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
CID 171545786
ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 167489862
methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate
CID 138501309
2-(phenylcarbamoylamino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226441
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate is C/C=C(\CCCC)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)OC)nc1C(C)C.
What is the InChIKey of methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
The InChIKey is YGTGYXMBIVQZQI-CNHKJKLMSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-6-8-12-18(7-2)23-22(17(3)4)28-26(32-23)29-24-21(25(30)31-5)15-20(16-27-24)19-13-10-9-11-14-19/h7,9-11,13-17H,6,8,12H2,1-5H3,(H,27,28,29)/b18-7+.
What are the key properties of methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate has a molecular weight of 449.62 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate is sourced from PubChem (CID 167489914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).