ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide

C20H25N3O2S — CID 142535607

IUPACethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide
SMILESCC.Cc1ccc2c(c1)SNC(C(=O)NCCc1ccccc1CO)=N2
InChIInChI=1S/C18H19N3O2S.C2H6/c1-12-6-7-15-16(10-12)24-21-17(20-15)18(23)19-9-8-13-4-2-3-5-14(13)11-22;1-2/h2-7,10,22H,8-9,11H2,1H3,(H,19,23)(H,20,21);1-2H3
InChIKeyXTWPXCYECKRRDY-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.51
Rot. Bonds5

About ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide

ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide (PubChem CID 142535607) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide
PubChem CID142535607
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Nameethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide
SMILESCC.Cc1ccc2c(c1)SNC(C(=O)NCCc1ccccc1CO)=N2
InChIInChI=1S/C18H19N3O2S.C2H6/c1-12-6-7-15-16(10-12)24-21-17(20-15)18(23)19-9-8-13-4-2-3-5-14(13)11-22;1-2/h2-7,10,22H,8-9,11H2,1H3,(H,19,23)(H,20,21);1-2H3
InChIKeyXTWPXCYECKRRDY-UHFFFAOYSA-N
XLogP3.51
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]ethyl]-2H-1,2,4-benzothiadiazine-3-carboxamide
CID 142535768
1-(2,5-dimethylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 52768914
N-[2-(2-fluorophenyl)ethyl]-6-methyl-1H-indole-2-carboxamide
CID 113207305
N-[2-(2-chlorophenyl)ethyl]-5-methylpyridine-3-carboxamide
CID 11608789
N-(2-hydroxyethyl)-2-(6-methylquinolin-2-yl)acetamide
CID 110490351
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
CID 84578480
N-[2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 84576677
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]pyridine-2-carboxamide
CID 110662758
2-(2,4-dimethylphenyl)-N-(2-phenylethyl)acetamide
CID 100770824
N-[2-(2,5-dimethylphenyl)ethyl]pyridine-4-carboxamide
CID 110787308
1-[2-(2,4-dimethylphenyl)ethyl]-3-(2-phenylethyl)urea
CID 3381220
7-methyl-N-(2-phenylethyl)furo[2,3-b]quinoline-2-carboxamide
CID 22582807

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide (CID 142535607) is ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide is CC.Cc1ccc2c(c1)SNC(C(=O)NCCc1ccccc1CO)=N2.
What is the InChIKey of ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is XTWPXCYECKRRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C2H6/c1-12-6-7-15-16(10-12)24-21-17(20-15)18(23)19-9-8-13-4-2-3-5-14(13)11-22;1-2/h2-7,10,22H,8-9,11H2,1H3,(H,19,23)(H,20,21);1-2H3.
What are the key properties of ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide?
ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[2-(hydroxymethyl)phenyl]ethyl]-7-methyl-2H-1,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 142535607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).