N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide

C17H23N3O5S — CID 119521590

IUPACN-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
SMILESCC(C)(CN)NC(=O)c1ccc2c(c1)S(=O)(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C17H23N3O5S/c1-17(2,10-18)19-15(21)11-5-6-13-14(8-11)26(23,24)20(16(13)22)9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10,18H2,1-2H3,(H,19,21)
InChIKeyPOMAIOIOHQDIQZ-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.48
Rot. Bonds5

About N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide

N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide (PubChem CID 119521590) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
PubChem CID119521590
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
SMILESCC(C)(CN)NC(=O)c1ccc2c(c1)S(=O)(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C17H23N3O5S/c1-17(2,10-18)19-15(21)11-5-6-13-14(8-11)26(23,24)20(16(13)22)9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10,18H2,1-2H3,(H,19,21)
InChIKeyPOMAIOIOHQDIQZ-UHFFFAOYSA-N
XLogP0.48
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide with MolForge

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Related Compounds

6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one
CID 125119743
N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119550211
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
N-(1-amino-2-methylpropan-2-yl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 119522353
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 120506827
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-(2-amino-1-cyclopropylethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119613998
oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16619890
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119599882
2-ethyl-N-(2-ethylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60529982
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide (CID 119521590) is N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide is CC(C)(CN)NC(=O)c1ccc2c(c1)S(=O)(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
The InChIKey is POMAIOIOHQDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-17(2,10-18)19-15(21)11-5-6-13-14(8-11)26(23,24)20(16(13)22)9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10,18H2,1-2H3,(H,19,21).
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 119521590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).