N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide

C25H24N8OS — CID 59522621

IUPACN-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide
SMILESCc1cccnc1Nc1nc2cc(N3CCNCC3)c(C(=O)Nc3ccc4ncsc4c3)cc2[nH]1
InChIInChI=1S/C25H24N8OS/c1-15-3-2-6-27-23(15)32-25-30-19-12-17(21(13-20(19)31-25)33-9-7-26-8-10-33)24(34)29-16-4-5-18-22(11-16)35-14-28-18/h2-6,11-14,26H,7-10H2,1H3,(H,29,34)(H2,27,30,31,32)
InChIKeyLONZCIHRNJRCSN-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.28
Rot. Bonds5

About N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide

N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide (PubChem CID 59522621) has the molecular formula C25H24N8OS and a molecular weight of 484.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide
PubChem CID59522621
Molecular FormulaC25H24N8OS
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide
SMILESCc1cccnc1Nc1nc2cc(N3CCNCC3)c(C(=O)Nc3ccc4ncsc4c3)cc2[nH]1
InChIInChI=1S/C25H24N8OS/c1-15-3-2-6-27-23(15)32-25-30-19-12-17(21(13-20(19)31-25)33-9-7-26-8-10-33)24(34)29-16-4-5-18-22(11-16)35-14-28-18/h2-6,11-14,26H,7-10H2,1H3,(H,29,34)(H2,27,30,31,32)
InChIKeyLONZCIHRNJRCSN-UHFFFAOYSA-N
XLogP4.28
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide (CID 59522621) is N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide is Cc1cccnc1Nc1nc2cc(N3CCNCC3)c(C(=O)Nc3ccc4ncsc4c3)cc2[nH]1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is LONZCIHRNJRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8OS/c1-15-3-2-6-27-23(15)32-25-30-19-12-17(21(13-20(19)31-25)33-9-7-26-8-10-33)24(34)29-16-4-5-18-22(11-16)35-14-28-18/h2-6,11-14,26H,7-10H2,1H3,(H,29,34)(H2,27,30,31,32).
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide?
N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59522621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).