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

C23H17F2N5S — CID 90466662

IUPACN-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H17F2N5S/c1-13-9-18-19(28-22(27-18)16-4-2-3-15(10-16)21(24)25)11-17(13)29-23-30-20(12-31-23)14-5-7-26-8-6-14/h2-12,21H,1H3,(H,27,28)(H,29,30)
InChIKeyNLMGMXJWPGQEMK-UHFFFAOYSA-N
MW433.49 g/mol
LogP6.74
Rot. Bonds5

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

N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 90466662) has the molecular formula C23H17F2N5S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID90466662
Molecular FormulaC23H17F2N5S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H17F2N5S/c1-13-9-18-19(28-22(27-18)16-4-2-3-15(10-16)21(24)25)11-17(13)29-23-30-20(12-31-23)14-5-7-26-8-6-14/h2-12,21H,1H3,(H,27,28)(H,29,30)
InChIKeyNLMGMXJWPGQEMK-UHFFFAOYSA-N
XLogP6.74
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 90466662) is N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is NLMGMXJWPGQEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5S/c1-13-9-18-19(28-22(27-18)16-4-2-3-15(10-16)21(24)25)11-17(13)29-23-30-20(12-31-23)14-5-7-26-8-6-14/h2-12,21H,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 433.49 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90466662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).