N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide

C15H18N4O2S — CID 78897382

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n[nH]1
InChIInChI=1S/C15H18N4O2S/c1-4-8-5-9(19-18-8)13(21)17-14-16-10-6-15(2,3)7-11(20)12(10)22-14/h5H,4,6-7H2,1-3H3,(H,18,19)(H,16,17,21)
InChIKeyCRXRHSYZWASMTE-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.84
Rot. Bonds3

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide (PubChem CID 78897382) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide
PubChem CID78897382
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n[nH]1
InChIInChI=1S/C15H18N4O2S/c1-4-8-5-9(19-18-8)13(21)17-14-16-10-6-15(2,3)7-11(20)12(10)22-14/h5H,4,6-7H2,1-3H3,(H,18,19)(H,16,17,21)
InChIKeyCRXRHSYZWASMTE-UHFFFAOYSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide (CID 78897382) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide is CCc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n[nH]1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide?
The InChIKey is CRXRHSYZWASMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-4-8-5-9(19-18-8)13(21)17-14-16-10-6-15(2,3)7-11(20)12(10)22-14/h5H,4,6-7H2,1-3H3,(H,18,19)(H,16,17,21).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-ethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 78897382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).