2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide

C27H28N4O2S — CID 59129109

IUPAC2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)C(=O)c1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-27(2,3)19-14-9-10-16-21(19)33-24-20(15-11-17-28-24)29-26-30-22(25(32)31(4)5)23(34-26)18-12-7-6-8-13-18/h6-17H,1-5H3,(H,29,30)
InChIKeyANYGTWZUDLCXOU-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.74
Rot. Bonds6

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 59129109) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID59129109
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)C(=O)c1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-27(2,3)19-14-9-10-16-21(19)33-24-20(15-11-17-28-24)29-26-30-22(25(32)31(4)5)23(34-26)18-12-7-6-8-13-18/h6-17H,1-5H3,(H,29,30)
InChIKeyANYGTWZUDLCXOU-UHFFFAOYSA-N
XLogP6.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 59129109) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide is CN(C)C(=O)c1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is ANYGTWZUDLCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-27(2,3)19-14-9-10-16-21(19)33-24-20(15-11-17-28-24)29-26-30-22(25(32)31(4)5)23(34-26)18-12-7-6-8-13-18/h6-17H,1-5H3,(H,29,30).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59129109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).