1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C24H23ClN8OS — CID 71678462

IUPAC1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)C[C@H](C)N1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C24H23ClN8OS/c1-14-9-31(24-21(28-13-35-24)22-29-17-6-5-16(25)8-19(17)30-22)10-15(2)33(14)20(34)11-32-12-27-18-4-3-7-26-23(18)32/h3-8,12-15H,9-11H2,1-2H3,(H,29,30)/t14-,15+
InChIKeyZNTQHUWUAHGPDV-GASCZTMLSA-N
MW507.02 g/mol
LogP4.21
Rot. Bonds4

About 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71678462) has the molecular formula C24H23ClN8OS and a molecular weight of 507.02 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID71678462
Molecular FormulaC24H23ClN8OS
Molecular Weight507.02 g/mol
Exact Mass506.14
IUPAC Name1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)C[C@H](C)N1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C24H23ClN8OS/c1-14-9-31(24-21(28-13-35-24)22-29-17-6-5-16(25)8-19(17)30-22)10-15(2)33(14)20(34)11-32-12-27-18-4-3-7-26-23(18)32/h3-8,12-15H,9-11H2,1-2H3,(H,29,30)/t14-,15+
InChIKeyZNTQHUWUAHGPDV-GASCZTMLSA-N
XLogP4.21
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71678462) is 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is C[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)C[C@H](C)N1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is ZNTQHUWUAHGPDV-GASCZTMLSA-N. The full InChI is InChI=1S/C24H23ClN8OS/c1-14-9-31(24-21(28-13-35-24)22-29-17-6-5-16(25)8-19(17)30-22)10-15(2)33(14)20(34)11-32-12-27-18-4-3-7-26-23(18)32/h3-8,12-15H,9-11H2,1-2H3,(H,29,30)/t14-,15+.
What are the key properties of 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 507.02 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2,6-dimethylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 71678462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).