N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide

C18H22N6O6S — CID 55602728

IUPACN-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide
SMILESO=C(CN1c2ccccc2N(CC(=O)NC(=O)NC2CC2)S1(=O)=O)NC(=O)NC1CC1
InChIInChI=1S/C18H22N6O6S/c25-15(21-17(27)19-11-5-6-11)9-23-13-3-1-2-4-14(13)24(31(23,29)30)10-16(26)22-18(28)20-12-7-8-12/h1-4,11-12H,5-10H2,(H2,19,21,25,27)(H2,20,22,26,28)
InChIKeySYRACOLLXPXTQL-UHFFFAOYSA-N
MW450.48 g/mol
LogP-0.47
Rot. Bonds6

About N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide

N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide (PubChem CID 55602728) has the molecular formula C18H22N6O6S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide
PubChem CID55602728
Molecular FormulaC18H22N6O6S
Molecular Weight450.48 g/mol
Exact Mass450.13
IUPAC NameN-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide
SMILESO=C(CN1c2ccccc2N(CC(=O)NC(=O)NC2CC2)S1(=O)=O)NC(=O)NC1CC1
InChIInChI=1S/C18H22N6O6S/c25-15(21-17(27)19-11-5-6-11)9-23-13-3-1-2-4-14(13)24(31(23,29)30)10-16(26)22-18(28)20-12-7-8-12/h1-4,11-12H,5-10H2,(H2,19,21,25,27)(H2,20,22,26,28)
InChIKeySYRACOLLXPXTQL-UHFFFAOYSA-N
XLogP-0.47
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyclobutyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)-N-cyclopentylacetamide
CID 138031807
N-(cyclohexylmethyl)-2-[3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide
CID 55602625
N-cyclopropyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591725
N-(cyclopentylcarbamoyl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 51170796
2-(4-benzoylpiperazin-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9223376
N-(cyclopentylcarbamoyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 46802249
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 7819532
N-(cyclohexylcarbamoyl)-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 8593716
N-(cyclopropylcarbamoyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8759239
N-(cyclopropylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528975
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclopropylcarbamoyl)acetamide
CID 120761249
2-(2-bromoanilino)-N-(cyclopropylcarbamoyl)acetamide
CID 42069187

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide (CID 55602728) is N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide is O=C(CN1c2ccccc2N(CC(=O)NC(=O)NC2CC2)S1(=O)=O)NC(=O)NC1CC1.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide?
The InChIKey is SYRACOLLXPXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O6S/c25-15(21-17(27)19-11-5-6-11)9-23-13-3-1-2-4-14(13)24(31(23,29)30)10-16(26)22-18(28)20-12-7-8-12/h1-4,11-12H,5-10H2,(H2,19,21,25,27)(H2,20,22,26,28).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide?
N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide has a molecular weight of 450.48 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide is sourced from PubChem (CID 55602728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).