4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide

C12H15N3OS — CID 91573682

IUPAC4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide
SMILESCN1CN(C2CC2)c2ccc(C(N)=O)cc2S1
InChIInChI=1S/C12H15N3OS/c1-14-7-15(9-3-4-9)10-5-2-8(12(13)16)6-11(10)17-14/h2,5-6,9H,3-4,7H2,1H3,(H2,13,16)
InChIKeyMDCVXOCTHNLOMB-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.66
Rot. Bonds2

About 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide

4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide (PubChem CID 91573682) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide
PubChem CID91573682
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide
SMILESCN1CN(C2CC2)c2ccc(C(N)=O)cc2S1
InChIInChI=1S/C12H15N3OS/c1-14-7-15(9-3-4-9)10-5-2-8(12(13)16)6-11(10)17-14/h2,5-6,9H,3-4,7H2,1H3,(H2,13,16)
InChIKeyMDCVXOCTHNLOMB-UHFFFAOYSA-N
XLogP1.66
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide (CID 91573682) is 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide is CN1CN(C2CC2)c2ccc(C(N)=O)cc2S1.
What is the InChIKey of 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is MDCVXOCTHNLOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-14-7-15(9-3-4-9)10-5-2-8(12(13)16)6-11(10)17-14/h2,5-6,9H,3-4,7H2,1H3,(H2,13,16).
What are the key properties of 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide?
4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 249.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-3H-1,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 91573682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).