N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide

C20H22N6OS — CID 42791875

IUPACN-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(CN(Cc2cc(C)n(C)n2)C(=O)c2ccc3ncsc3c2)n(C)n1
InChIInChI=1S/C20H22N6OS/c1-13-7-17(25(4)22-13)11-26(10-16-8-14(2)24(3)23-16)20(27)15-5-6-18-19(9-15)28-12-21-18/h5-9,12H,10-11H2,1-4H3
InChIKeyZJWVWTQSGZKSAX-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.22
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 42791875) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID42791875
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(CN(Cc2cc(C)n(C)n2)C(=O)c2ccc3ncsc3c2)n(C)n1
InChIInChI=1S/C20H22N6OS/c1-13-7-17(25(4)22-13)11-26(10-16-8-14(2)24(3)23-16)20(27)15-5-6-18-19(9-15)28-12-21-18/h5-9,12H,10-11H2,1-4H3
InChIKeyZJWVWTQSGZKSAX-UHFFFAOYSA-N
XLogP3.22
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide (CID 42791875) is N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide is Cc1cc(CN(Cc2cc(C)n(C)n2)C(=O)c2ccc3ncsc3c2)n(C)n1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZJWVWTQSGZKSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13-7-17(25(4)22-13)11-26(10-16-8-14(2)24(3)23-16)20(27)15-5-6-18-19(9-15)28-12-21-18/h5-9,12H,10-11H2,1-4H3.
What are the key properties of N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42791875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).