4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C26H29F3N4OS — CID 58791418

IUPAC4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3nc4ccccc4n3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C26H29F3N4OS/c1-3-4-5-6-7-10-15-34-23-14-13-18(16-19(23)26(27,28)29)30-25-32-21(17-35-25)24-31-20-11-8-9-12-22(20)33(24)2/h8-9,11-14,16-17H,3-7,10,15H2,1-2H3,(H,30,32)
InChIKeyIBQPYTFTEVPFAQ-UHFFFAOYSA-N
MW502.61 g/mol
LogP8.20
Rot. Bonds11

About 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 58791418) has the molecular formula C26H29F3N4OS and a molecular weight of 502.61 g/mol. Its IUPAC name is 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID58791418
Molecular FormulaC26H29F3N4OS
Molecular Weight502.61 g/mol
Exact Mass502.20
IUPAC Name4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3nc4ccccc4n3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C26H29F3N4OS/c1-3-4-5-6-7-10-15-34-23-14-13-18(16-19(23)26(27,28)29)30-25-32-21(17-35-25)24-31-20-11-8-9-12-22(20)33(24)2/h8-9,11-14,16-17H,3-7,10,15H2,1-2H3,(H,30,32)
InChIKeyIBQPYTFTEVPFAQ-UHFFFAOYSA-N
XLogP8.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 58791418) is 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3nc4ccccc4n3C)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is IBQPYTFTEVPFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4OS/c1-3-4-5-6-7-10-15-34-23-14-13-18(16-19(23)26(27,28)29)30-25-32-21(17-35-25)24-31-20-11-8-9-12-22(20)33(24)2/h8-9,11-14,16-17H,3-7,10,15H2,1-2H3,(H,30,32).
What are the key properties of 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 502.61 g/mol, XLogP of 8.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58791418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).