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

C24H19F2N5S — CID 90467541

IUPACN-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2c(cc1Nc1nc(-c3ccncc3)cs1)nc(-c1cccc(C(F)F)c1)n2C
InChIInChI=1S/C24H19F2N5S/c1-14-10-21-19(28-23(31(21)2)17-5-3-4-16(11-17)22(25)26)12-18(14)29-24-30-20(13-32-24)15-6-8-27-9-7-15/h3-13,22H,1-2H3,(H,29,30)
InChIKeyBMAAIFIWDHRUCW-UHFFFAOYSA-N
MW447.51 g/mol
LogP6.75
Rot. Bonds5

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

N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 90467541) has the molecular formula C24H19F2N5S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID90467541
Molecular FormulaC24H19F2N5S
Molecular Weight447.51 g/mol
Exact Mass447.13
IUPAC NameN-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2c(cc1Nc1nc(-c3ccncc3)cs1)nc(-c1cccc(C(F)F)c1)n2C
InChIInChI=1S/C24H19F2N5S/c1-14-10-21-19(28-23(31(21)2)17-5-3-4-16(11-17)22(25)26)12-18(14)29-24-30-20(13-32-24)15-6-8-27-9-7-15/h3-13,22H,1-2H3,(H,29,30)
InChIKeyBMAAIFIWDHRUCW-UHFFFAOYSA-N
XLogP6.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 90467541) is N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is Cc1cc2c(cc1Nc1nc(-c3ccncc3)cs1)nc(-c1cccc(C(F)F)c1)n2C.
What is the InChIKey of N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is BMAAIFIWDHRUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5S/c1-14-10-21-19(28-23(31(21)2)17-5-3-4-16(11-17)22(25)26)12-18(14)29-24-30-20(13-32-24)15-6-8-27-9-7-15/h3-13,22H,1-2H3,(H,29,30).
What are the key properties of N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[2-[3-(difluoromethyl)phenyl]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 447.51 g/mol, XLogP of 6.75, 5 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]-1,6-dimethylbenzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90467541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).