N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide

C25H23N7O2S — CID 53476058

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cccc4[nH]c(-c5ccc(N6CCNCC6)nc5)nc34)sc2c1
InChIInChI=1S/C25H23N7O2S/c1-34-16-6-7-18-20(13-16)35-25(29-18)31-24(33)17-3-2-4-19-22(17)30-23(28-19)15-5-8-21(27-14-15)32-11-9-26-10-12-32/h2-8,13-14,26H,9-12H2,1H3,(H,28,30)(H,29,31,33)
InChIKeyFRMIJQVMUXEDPQ-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.91
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide (PubChem CID 53476058) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide
PubChem CID53476058
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cccc4[nH]c(-c5ccc(N6CCNCC6)nc5)nc34)sc2c1
InChIInChI=1S/C25H23N7O2S/c1-34-16-6-7-18-20(13-16)35-25(29-18)31-24(33)17-3-2-4-19-22(17)30-23(28-19)15-5-8-21(27-14-15)32-11-9-26-10-12-32/h2-8,13-14,26H,9-12H2,1H3,(H,28,30)(H,29,31,33)
InChIKeyFRMIJQVMUXEDPQ-UHFFFAOYSA-N
XLogP3.91
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide (CID 53476058) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide is COc1ccc2nc(NC(=O)c3cccc4[nH]c(-c5ccc(N6CCNCC6)nc5)nc34)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is FRMIJQVMUXEDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-34-16-6-7-18-20(13-16)35-25(29-18)31-24(33)17-3-2-4-19-22(17)30-23(28-19)15-5-8-21(27-14-15)32-11-9-26-10-12-32/h2-8,13-14,26H,9-12H2,1H3,(H,28,30)(H,29,31,33).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 53476058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).