N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide

C17H17N3O2S — CID 97417689

IUPACN-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCO[C@H](CNC(=O)c1ccc2nsnc2c1)c1ccccc1C
InChIInChI=1S/C17H17N3O2S/c1-11-5-3-4-6-13(11)16(22-2)10-18-17(21)12-7-8-14-15(9-12)20-23-19-14/h3-9,16H,10H2,1-2H3,(H,18,21)/t16-/m1/s1
InChIKeyLNYSDSKALWBGHQ-MRXNPFEDSA-N
MW327.41 g/mol
LogP3.12
Rot. Bonds5

About N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 97417689) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID97417689
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCO[C@H](CNC(=O)c1ccc2nsnc2c1)c1ccccc1C
InChIInChI=1S/C17H17N3O2S/c1-11-5-3-4-6-13(11)16(22-2)10-18-17(21)12-7-8-14-15(9-12)20-23-19-14/h3-9,16H,10H2,1-2H3,(H,18,21)/t16-/m1/s1
InChIKeyLNYSDSKALWBGHQ-MRXNPFEDSA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methoxy-2-(2-methylphenyl)ethyl]-3,5-dimethylbenzamide
CID 90598696
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 73168514
4-fluoro-N-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 97417642
N-[2-methoxy-2-(2-methylphenyl)ethyl]-4-propylbenzamide
CID 90598713
2-methoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 90598704
1-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]-3-propan-2-ylurea
CID 97417874
2,4-dichloro-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 90598769
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71788669
1-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]-3-(2-methylphenyl)urea
CID 97417882
N-[2-methoxy-2-(2-methylphenyl)ethyl]-3,3-dimethylbutanamide
CID 90598675
N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122263384
2,3,4-trimethoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 90598793

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 97417689) is N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide is CO[C@H](CNC(=O)c1ccc2nsnc2c1)c1ccccc1C.
What is the InChIKey of N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is LNYSDSKALWBGHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-5-3-4-6-13(11)16(22-2)10-18-17(21)12-7-8-14-15(9-12)20-23-19-14/h3-9,16H,10H2,1-2H3,(H,18,21)/t16-/m1/s1.
What are the key properties of N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 97417689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).