methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate

C27H25N3O3S — CID 87673985

IUPACmethyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2csc(NC(=O)c3cccnc3-c3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C27H25N3O3S/c1-27(2,3)20-12-10-17(11-13-20)23-21(9-6-14-28-23)24(31)30-26-29-22(16-34-26)18-7-5-8-19(15-18)25(32)33-4/h5-16H,1-4H3,(H,29,30,31)
InChIKeyXZKPZUBEUHRSSY-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.21
Rot. Bonds5

About methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate

methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 87673985) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
PubChem CID87673985
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Namemethyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2csc(NC(=O)c3cccnc3-c3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C27H25N3O3S/c1-27(2,3)20-12-10-17(11-13-20)23-21(9-6-14-28-23)24(31)30-26-29-22(16-34-26)18-7-5-8-19(15-18)25(32)33-4/h5-16H,1-4H3,(H,29,30,31)
InChIKeyXZKPZUBEUHRSSY-UHFFFAOYSA-N
XLogP6.21
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloropyridine-3-carboxamide
CID 4098660
N-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-2-phenylpyridine-3-carboxamide
CID 176858893
N-[4-(4-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)pyridine-3-carboxamide
CID 176859765
N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)pyridine-3-carboxamide
CID 176859725
2-(3-methoxyphenyl)-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 176859049
N-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 176860054
2-(4-fluoro-3-methoxyphenyl)-N-[4-(3-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 176859316
2-(4-fluoro-3-methoxyphenyl)-N-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 176859350
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
methyl 4-[2-[(2,3-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]benzoate
CID 7532996
4-tert-butyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4034255
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methoxypyridine-3-carboxamide
CID 134002964

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate (CID 87673985) is methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate is COC(=O)c1cccc(-c2csc(NC(=O)c3cccnc3-c3ccc(C(C)(C)C)cc3)n2)c1.
What is the InChIKey of methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is XZKPZUBEUHRSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-27(2,3)20-12-10-17(11-13-20)23-21(9-6-14-28-23)24(31)30-26-29-22(16-34-26)18-7-5-8-19(15-18)25(32)33-4/h5-16H,1-4H3,(H,29,30,31).
What are the key properties of methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 471.58 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 87673985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).