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

C22H16ClN5S — CID 90466378

IUPACN-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(Cl)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H16ClN5S/c1-13-8-18-19(26-21(25-18)14-4-2-6-16(23)9-14)10-17(13)27-22-28-20(12-29-22)15-5-3-7-24-11-15/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyLWFUTORIKZJXGV-UHFFFAOYSA-N
MW417.93 g/mol
LogP6.45
Rot. Bonds4

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

N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 90466378) has the molecular formula C22H16ClN5S and a molecular weight of 417.93 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID90466378
Molecular FormulaC22H16ClN5S
Molecular Weight417.93 g/mol
Exact Mass417.08
IUPAC NameN-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(Cl)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H16ClN5S/c1-13-8-18-19(26-21(25-18)14-4-2-6-16(23)9-14)10-17(13)27-22-28-20(12-29-22)15-5-3-7-24-11-15/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyLWFUTORIKZJXGV-UHFFFAOYSA-N
XLogP6.45
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 90466378) is N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cccc(Cl)c3)nc2cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is LWFUTORIKZJXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5S/c1-13-8-18-19(26-21(25-18)14-4-2-6-16(23)9-14)10-17(13)27-22-28-20(12-29-22)15-5-3-7-24-11-15/h2-12H,1H3,(H,25,26)(H,27,28).
What are the key properties of N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 417.93 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90466378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).