N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C15H16N4O4S2 — CID 71296828

IUPACN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C)c1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1
InChIInChI=1S/C15H16N4O4S2/c1-9(2)13-17-18-15(24-13)16-12(20)7-8-19-14(21)10-5-3-4-6-11(10)25(19,22)23/h3-6,9H,7-8H2,1-2H3,(H,16,18,20)
InChIKeyOHEQEHMFUZNVOL-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.83
Rot. Bonds5

About N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 71296828) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID71296828
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C)c1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1
InChIInChI=1S/C15H16N4O4S2/c1-9(2)13-17-18-15(24-13)16-12(20)7-8-19-14(21)10-5-3-4-6-11(10)25(19,22)23/h3-6,9H,7-8H2,1-2H3,(H,16,18,20)
InChIKeyOHEQEHMFUZNVOL-UHFFFAOYSA-N
XLogP1.83
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 2942858
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16800144
N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133230741
2-(2,3-dioxoindol-1-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 28527238
N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 135787666
N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17308347
N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133220228
3-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119274458
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
N-(2,5-dimethylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17344257
N-(4-methoxyphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17344254

Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 71296828) is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CC(C)c1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1.
What is the InChIKey of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is OHEQEHMFUZNVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-9(2)13-17-18-15(24-13)16-12(20)7-8-19-14(21)10-5-3-4-6-11(10)25(19,22)23/h3-6,9H,7-8H2,1-2H3,(H,16,18,20).
What are the key properties of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 380.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 71296828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).