N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide

C25H20FN3O3S — CID 46477791

IUPACN-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2csc(-c3ccc(C)cc3)n2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C25H20FN3O3S/c1-15-6-8-16(9-7-15)25-29-21(14-33-25)24(31)27-19-10-11-22(32-2)20(13-19)28-23(30)17-4-3-5-18(26)12-17/h3-14H,1-2H3,(H,27,31)(H,28,30)
InChIKeyMRTOJPXNYVACBO-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.77
Rot. Bonds6

About N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide

N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 46477791) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID46477791
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC NameN-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2csc(-c3ccc(C)cc3)n2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C25H20FN3O3S/c1-15-6-8-16(9-7-15)25-29-21(14-33-25)24(31)27-19-10-11-22(32-2)20(13-19)28-23(30)17-4-3-5-18(26)12-17/h3-14H,1-2H3,(H,27,31)(H,28,30)
InChIKeyMRTOJPXNYVACBO-UHFFFAOYSA-N
XLogP5.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide (CID 46477791) is N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(NC(=O)c2csc(-c3ccc(C)cc3)n2)cc1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MRTOJPXNYVACBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-15-6-8-16(9-7-15)25-29-21(14-33-25)24(31)27-19-10-11-22(32-2)20(13-19)28-23(30)17-4-3-5-18(26)12-17/h3-14H,1-2H3,(H,27,31)(H,28,30).
What are the key properties of N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46477791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).