N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C17H25N3O5S — CID 119655124

IUPACN-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCOCCN1C(=O)c2ccc(C(=O)N(C)CC(C)(C)CN)cc2S1(=O)=O
InChIInChI=1S/C17H25N3O5S/c1-17(2,10-18)11-19(3)15(21)12-5-6-13-14(9-12)26(23,24)20(16(13)22)7-8-25-4/h5-6,9H,7-8,10-11,18H2,1-4H3
InChIKeyVKHORBWKUDQLRY-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.53
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 119655124) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID119655124
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCOCCN1C(=O)c2ccc(C(=O)N(C)CC(C)(C)CN)cc2S1(=O)=O
InChIInChI=1S/C17H25N3O5S/c1-17(2,10-18)11-19(3)15(21)12-5-6-13-14(9-12)26(23,24)20(16(13)22)7-8-25-4/h5-6,9H,7-8,10-11,18H2,1-4H3
InChIKeyVKHORBWKUDQLRY-UHFFFAOYSA-N
XLogP0.53
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 119655124) is N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is COCCN1C(=O)c2ccc(C(=O)N(C)CC(C)(C)CN)cc2S1(=O)=O.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is VKHORBWKUDQLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-17(2,10-18)11-19(3)15(21)12-5-6-13-14(9-12)26(23,24)20(16(13)22)7-8-25-4/h5-6,9H,7-8,10-11,18H2,1-4H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 119655124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).