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

C15H18N4O2S — CID 42138533

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n1
InChIInChI=1S/C15H18N4O2S/c1-4-19-6-5-9(18-19)13(21)17-14-16-10-7-15(2,3)8-11(20)12(10)22-14/h5-6H,4,7-8H2,1-3H3,(H,16,17,21)
InChIKeyVXTLSEWUXYEMSD-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.77
Rot. Bonds3

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

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide (PubChem CID 42138533) 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)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
PubChem CID42138533
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)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n1
InChIInChI=1S/C15H18N4O2S/c1-4-19-6-5-9(18-19)13(21)17-14-16-10-7-15(2,3)8-11(20)12(10)22-14/h5-6H,4,7-8H2,1-3H3,(H,16,17,21)
InChIKeyVXTLSEWUXYEMSD-UHFFFAOYSA-N
XLogP2.77
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide (CID 42138533) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is VXTLSEWUXYEMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-4-19-6-5-9(18-19)13(21)17-14-16-10-7-15(2,3)8-11(20)12(10)22-14/h5-6H,4,7-8H2,1-3H3,(H,16,17,21).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 42138533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).