4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide

C17H15F2N5O3S — CID 143290163

IUPAC4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide
SMILESNc1cc(CNc2ncsc2C(=O)Nc2ccc(O)c(OC(F)F)c2)ccn1
InChIInChI=1S/C17H15F2N5O3S/c18-17(19)27-12-6-10(1-2-11(12)25)24-16(26)14-15(23-8-28-14)22-7-9-3-4-21-13(20)5-9/h1-6,8,17,22,25H,7H2,(H2,20,21)(H,24,26)
InChIKeyJLOHNCAXLCEAOZ-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.29
Rot. Bonds7

About 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide

4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide (PubChem CID 143290163) has the molecular formula C17H15F2N5O3S and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide
PubChem CID143290163
Molecular FormulaC17H15F2N5O3S
Molecular Weight407.40 g/mol
Exact Mass407.09
IUPAC Name4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide
SMILESNc1cc(CNc2ncsc2C(=O)Nc2ccc(O)c(OC(F)F)c2)ccn1
InChIInChI=1S/C17H15F2N5O3S/c18-17(19)27-12-6-10(1-2-11(12)25)24-16(26)14-15(23-8-28-14)22-7-9-3-4-21-13(20)5-9/h1-6,8,17,22,25H,7H2,(H2,20,21)(H,24,26)
InChIKeyJLOHNCAXLCEAOZ-UHFFFAOYSA-N
XLogP3.29
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide (CID 143290163) is 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide is Nc1cc(CNc2ncsc2C(=O)Nc2ccc(O)c(OC(F)F)c2)ccn1.
What is the InChIKey of 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JLOHNCAXLCEAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3S/c18-17(19)27-12-6-10(1-2-11(12)25)24-16(26)14-15(23-8-28-14)22-7-9-3-4-21-13(20)5-9/h1-6,8,17,22,25H,7H2,(H2,20,21)(H,24,26).
What are the key properties of 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide?
4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-pyridinyl)methylamino]-N-[3-(difluoromethoxy)-4-hydroxyphenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 143290163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).