2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide

C45H45N9O2S — CID 138722021

IUPAC2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCCCc2ccc(-c3ccc4c(c3)nc(Cc3cc(C(=O)NCCCc5ccc(-c6ccc7c(c6)ncn7C)cc5)n(C)n3)n4C)cc2)s1
InChIInChI=1S/C45H45N9O2S/c1-29-48-27-42(57-29)45(56)47-22-6-8-31-11-15-33(16-12-31)35-18-20-40-38(24-35)50-43(53(40)3)26-36-25-41(54(4)51-36)44(55)46-21-5-7-30-9-13-32(14-10-30)34-17-19-39-37(23-34)49-28-52(39)2/h9-20,23-25,27-28H,5-8,21-22,26H2,1-4H3,(H,46,55)(H,47,56)
InChIKeyFYNRAUDOBABYMX-UHFFFAOYSA-N
MW775.98 g/mol
LogP7.61
Rot. Bonds14

About 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide

2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide (PubChem CID 138722021) has the molecular formula C45H45N9O2S and a molecular weight of 775.98 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide
PubChem CID138722021
Molecular FormulaC45H45N9O2S
Molecular Weight775.98 g/mol
Exact Mass775.34
IUPAC Name2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCCCc2ccc(-c3ccc4c(c3)nc(Cc3cc(C(=O)NCCCc5ccc(-c6ccc7c(c6)ncn7C)cc5)n(C)n3)n4C)cc2)s1
InChIInChI=1S/C45H45N9O2S/c1-29-48-27-42(57-29)45(56)47-22-6-8-31-11-15-33(16-12-31)35-18-20-40-38(24-35)50-43(53(40)3)26-36-25-41(54(4)51-36)44(55)46-21-5-7-30-9-13-32(14-10-30)34-17-19-39-37(23-34)49-28-52(39)2/h9-20,23-25,27-28H,5-8,21-22,26H2,1-4H3,(H,46,55)(H,47,56)
InChIKeyFYNRAUDOBABYMX-UHFFFAOYSA-N
XLogP7.61
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.98
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide (CID 138722021) is 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)NCCCc2ccc(-c3ccc4c(c3)nc(Cc3cc(C(=O)NCCCc5ccc(-c6ccc7c(c6)ncn7C)cc5)n(C)n3)n4C)cc2)s1.
What is the InChIKey of 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is FYNRAUDOBABYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N9O2S/c1-29-48-27-42(57-29)45(56)47-22-6-8-31-11-15-33(16-12-31)35-18-20-40-38(24-35)50-43(53(40)3)26-36-25-41(54(4)51-36)44(55)46-21-5-7-30-9-13-32(14-10-30)34-17-19-39-37(23-34)49-28-52(39)2/h9-20,23-25,27-28H,5-8,21-22,26H2,1-4H3,(H,46,55)(H,47,56).
What are the key properties of 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide?
2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 775.98 g/mol, XLogP of 7.61, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[4-[1-methyl-2-[[1-methyl-5-[3-[4-(1-methylbenzimidazol-5-yl)phenyl]propylcarbamoyl]pyrazol-3-yl]methyl]benzimidazol-5-yl]phenyl]propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138722021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).