(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide

C13H17N3O2S — CID 126423596

IUPAC(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide
SMILESCCO[C@@H](C)C(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C13H17N3O2S/c1-4-18-9(2)13(17)16(3)8-10-5-6-11-12(7-10)15-19-14-11/h5-7,9H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyMLPGCWBIGHELGB-VIFPVBQESA-N
MW279.37 g/mol
LogP2.07
Rot. Bonds5

About (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide

(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide (PubChem CID 126423596) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide
PubChem CID126423596
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide
SMILESCCO[C@@H](C)C(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C13H17N3O2S/c1-4-18-9(2)13(17)16(3)8-10-5-6-11-12(7-10)15-19-14-11/h5-7,9H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyMLPGCWBIGHELGB-VIFPVBQESA-N
XLogP2.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide
CID 126423595
(2R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-naphthalen-2-yloxypropanamide
CID 97140124
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 121497601
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
CID 74237565
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea
CID 125435542
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
CID 97122400
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea
CID 122568541
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 77087258
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 72925004
(2R)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-ethoxy-N-methylpropanamide
CID 126434861
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea
CID 122571911

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide?
The IUPAC name of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide (CID 126423596) is (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide?
The canonical SMILES for (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide is CCO[C@@H](C)C(=O)N(C)Cc1ccc2nsnc2c1.
What is the InChIKey of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide?
The InChIKey is MLPGCWBIGHELGB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-18-9(2)13(17)16(3)8-10-5-6-11-12(7-10)15-19-14-11/h5-7,9H,4,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide?
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide has a molecular weight of 279.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide is sourced from PubChem (CID 126423596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).