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

C21H17N5S2 — CID 90467538

IUPACN-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(-c2nc3cc(Nc4nc(-c5cccnc5)cs4)c(C)cc3[nH]2)s1
InChIInChI=1S/C21H17N5S2/c1-12-8-16-17(24-20(23-16)19-6-5-13(2)28-19)9-15(12)25-21-26-18(11-27-21)14-4-3-7-22-10-14/h3-11H,1-2H3,(H,23,24)(H,25,26)
InChIKeyWAWCVTDNTGRJIN-UHFFFAOYSA-N
MW403.54 g/mol
LogP6.17
Rot. Bonds4

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

N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 90467538) has the molecular formula C21H17N5S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID90467538
Molecular FormulaC21H17N5S2
Molecular Weight403.54 g/mol
Exact Mass403.09
IUPAC NameN-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(-c2nc3cc(Nc4nc(-c5cccnc5)cs4)c(C)cc3[nH]2)s1
InChIInChI=1S/C21H17N5S2/c1-12-8-16-17(24-20(23-16)19-6-5-13(2)28-19)9-15(12)25-21-26-18(11-27-21)14-4-3-7-22-10-14/h3-11H,1-2H3,(H,23,24)(H,25,26)
InChIKeyWAWCVTDNTGRJIN-UHFFFAOYSA-N
XLogP6.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 90467538) is N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1ccc(-c2nc3cc(Nc4nc(-c5cccnc5)cs4)c(C)cc3[nH]2)s1.
What is the InChIKey of N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is WAWCVTDNTGRJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S2/c1-12-8-16-17(24-20(23-16)19-6-5-13(2)28-19)9-15(12)25-21-26-18(11-27-21)14-4-3-7-22-10-14/h3-11H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 403.54 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90467538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).