N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine

C25H21F2N5S — CID 90467965

IUPACN-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCCn1c(-c2cccc(C(F)F)c2)nc2cc(Nc3nc(-c4ccncc4)cs3)c(C)cc21
InChIInChI=1S/C25H21F2N5S/c1-3-32-22-11-15(2)19(30-25-31-21(14-33-25)16-7-9-28-10-8-16)13-20(22)29-24(32)18-6-4-5-17(12-18)23(26)27/h4-14,23H,3H2,1-2H3,(H,30,31)
InChIKeyZFIUHWTZJPMQKN-UHFFFAOYSA-N
MW461.54 g/mol
LogP7.23
Rot. Bonds6

About N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine

N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 90467965) has the molecular formula C25H21F2N5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID90467965
Molecular FormulaC25H21F2N5S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC NameN-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCCn1c(-c2cccc(C(F)F)c2)nc2cc(Nc3nc(-c4ccncc4)cs3)c(C)cc21
InChIInChI=1S/C25H21F2N5S/c1-3-32-22-11-15(2)19(30-25-31-21(14-33-25)16-7-9-28-10-8-16)13-20(22)29-24(32)18-6-4-5-17(12-18)23(26)27/h4-14,23H,3H2,1-2H3,(H,30,31)
InChIKeyZFIUHWTZJPMQKN-UHFFFAOYSA-N
XLogP7.23
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_M(1)', 'substructure': 'N/A'}

Analyze N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 90467965) is N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is CCn1c(-c2cccc(C(F)F)c2)nc2cc(Nc3nc(-c4ccncc4)cs3)c(C)cc21.
What is the InChIKey of N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is ZFIUHWTZJPMQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5S/c1-3-32-22-11-15(2)19(30-25-31-21(14-33-25)16-7-9-28-10-8-16)13-20(22)29-24(32)18-6-4-5-17(12-18)23(26)27/h4-14,23H,3H2,1-2H3,(H,30,31).
What are the key properties of N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 461.54 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(difluoromethyl)phenyl]-1-ethyl-6-methylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90467965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).