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

C19H18N4OS2 — CID 122161364

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)n(C(CNC(=O)c2ccc3ncsc3c2)c2ccsc2)n1
InChIInChI=1S/C19H18N4OS2/c1-12-7-13(2)23(22-12)17(15-5-6-25-10-15)9-20-19(24)14-3-4-16-18(8-14)26-11-21-16/h3-8,10-11,17H,9H2,1-2H3,(H,20,24)
InChIKeyCZWCLSGBUKGYNU-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.19
Rot. Bonds5

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

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122161364) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID122161364
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)n(C(CNC(=O)c2ccc3ncsc3c2)c2ccsc2)n1
InChIInChI=1S/C19H18N4OS2/c1-12-7-13(2)23(22-12)17(15-5-6-25-10-15)9-20-19(24)14-3-4-16-18(8-14)26-11-21-16/h3-8,10-11,17H,9H2,1-2H3,(H,20,24)
InChIKeyCZWCLSGBUKGYNU-UHFFFAOYSA-N
XLogP4.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-ethylsulfanylbenzamide
CID 126850924
3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264606
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide
CID 122161369
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3,4,5-trimethoxybenzamide
CID 122264715
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-propan-2-yloxybenzamide
CID 122244345
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 42953752
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 122161413
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
3,5-dimethyl-1-(2-nitro-1-thiophen-3-ylethyl)pyrazole
CID 154581442
3,4-dimethyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847568

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide (CID 122161364) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide is Cc1cc(C)n(C(CNC(=O)c2ccc3ncsc3c2)c2ccsc2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is CZWCLSGBUKGYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-12-7-13(2)23(22-12)17(15-5-6-25-10-15)9-20-19(24)14-3-4-16-18(8-14)26-11-21-16/h3-8,10-11,17H,9H2,1-2H3,(H,20,24).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122161364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).