methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid

C25H29F3N4O3S — CID 87424031

IUPACmethyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(N(C)C(=O)O)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O3S/c1-3-4-5-6-7-8-13-35-21-11-10-18(14-19(21)25(26,27)28)30-23-31-20(16-36-23)17-9-12-22(29-15-17)32(2)24(33)34/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyPFRWZMLYIBXACF-UHFFFAOYSA-N
MW522.59 g/mol
LogP7.82
Rot. Bonds12

About methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid

methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid (PubChem CID 87424031) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
PubChem CID87424031
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Namemethyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(N(C)C(=O)O)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O3S/c1-3-4-5-6-7-8-13-35-21-11-10-18(14-19(21)25(26,27)28)30-23-31-20(16-36-23)17-9-12-22(29-15-17)32(2)24(33)34/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyPFRWZMLYIBXACF-UHFFFAOYSA-N
XLogP7.82
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791870
4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
CID 58791906
N-cyclopropyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
CID 58791917
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid
CID 58791994
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
CID 58791436
2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
CID 58791490
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
CID 87078100
4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
CID 58791946

Frequently Asked Questions

What is the IUPAC name of methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid?
The IUPAC name of methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid (CID 87424031) is methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid?
The canonical SMILES for methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid is CCCCCCCCOc1ccc(Nc2nc(-c3ccc(N(C)C(=O)O)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid?
The InChIKey is PFRWZMLYIBXACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-3-4-5-6-7-8-13-35-21-11-10-18(14-19(21)25(26,27)28)30-23-31-20(16-36-23)17-9-12-22(29-15-17)32(2)24(33)34/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid?
methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid has a molecular weight of 522.59 g/mol, XLogP of 7.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 87424031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).