5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

C24H26F3N5O3S — CID 58966283

IUPAC5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCCCN(C)c1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O3S/c1-3-4-5-10-31(2)19-8-7-15(12-17(19)24(25,26)27)32(22(29)35)23-30-18(13-36-23)14-6-9-20(33)16(11-14)21(28)34/h6-9,11-13,33H,3-5,10H2,1-2H3,(H2,28,34)(H2,29,35)
InChIKeySHBMKPLYFHVYLD-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.48
Rot. Bonds9

About 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 58966283) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID58966283
Molecular FormulaC24H26F3N5O3S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC Name5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCCCN(C)c1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O3S/c1-3-4-5-10-31(2)19-8-7-15(12-17(19)24(25,26)27)32(22(29)35)23-30-18(13-36-23)14-6-9-20(33)16(11-14)21(28)34/h6-9,11-13,33H,3-5,10H2,1-2H3,(H2,28,34)(H2,29,35)
InChIKeySHBMKPLYFHVYLD-UHFFFAOYSA-N
XLogP5.48
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 58966283) is 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is CCCCCN(C)c1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is SHBMKPLYFHVYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-3-4-5-10-31(2)19-8-7-15(12-17(19)24(25,26)27)32(22(29)35)23-30-18(13-36-23)14-6-9-20(33)16(11-14)21(28)34/h6-9,11-13,33H,3-5,10H2,1-2H3,(H2,28,34)(H2,29,35).
What are the key properties of 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 521.57 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 58966283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).