5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

C20H22N6OS — CID 25282402

IUPAC5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(Cn3cnc4cc(C)c(C)cc43)[nH]n2)n1
InChIInChI=1S/C20H22N6OS/c1-12-5-16-18(6-13(12)2)26(11-21-16)8-15-7-17(24-23-15)20(27)25(4)9-19-22-14(3)10-28-19/h5-7,10-11H,8-9H2,1-4H3,(H,23,24)
InChIKeyKLSCSOQCRRHUAT-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.46
Rot. Bonds5

About 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 25282402) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID25282402
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(Cn3cnc4cc(C)c(C)cc43)[nH]n2)n1
InChIInChI=1S/C20H22N6OS/c1-12-5-16-18(6-13(12)2)26(11-21-16)8-15-7-17(24-23-15)20(27)25(4)9-19-22-14(3)10-28-19/h5-7,10-11H,8-9H2,1-4H3,(H,23,24)
InChIKeyKLSCSOQCRRHUAT-UHFFFAOYSA-N
XLogP3.46
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide (CID 25282402) is 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide is Cc1csc(CN(C)C(=O)c2cc(Cn3cnc4cc(C)c(C)cc43)[nH]n2)n1.
What is the InChIKey of 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is KLSCSOQCRRHUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-12-5-16-18(6-13(12)2)26(11-21-16)8-15-7-17(24-23-15)20(27)25(4)9-19-22-14(3)10-28-19/h5-7,10-11H,8-9H2,1-4H3,(H,23,24).
What are the key properties of 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide?
5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 25282402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).