2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

C22H23N5O6S3 — CID 147563095

IUPAC2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESCCCC(=O)c1ccc(-c2ccc3nc(C(c4nnc(CNS(N)(=O)=O)o4)S(C)(=O)=O)sc3c2)cc1
InChIInChI=1S/C22H23N5O6S3/c1-3-4-17(28)14-7-5-13(6-8-14)15-9-10-16-18(11-15)34-22(25-16)20(35(2,29)30)21-27-26-19(33-21)12-24-36(23,31)32/h5-11,20,24H,3-4,12H2,1-2H3,(H2,23,31,32)
InChIKeyFTAHEAWGLKLNMO-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.76
Rot. Bonds10

About 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (PubChem CID 147563095) has the molecular formula C22H23N5O6S3 and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
PubChem CID147563095
Molecular FormulaC22H23N5O6S3
Molecular Weight549.66 g/mol
Exact Mass549.08
IUPAC Name2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESCCCC(=O)c1ccc(-c2ccc3nc(C(c4nnc(CNS(N)(=O)=O)o4)S(C)(=O)=O)sc3c2)cc1
InChIInChI=1S/C22H23N5O6S3/c1-3-4-17(28)14-7-5-13(6-8-14)15-9-10-16-18(11-15)34-22(25-16)20(35(2,29)30)21-27-26-19(33-21)12-24-36(23,31)32/h5-11,20,24H,3-4,12H2,1-2H3,(H2,23,31,32)
InChIKeyFTAHEAWGLKLNMO-UHFFFAOYSA-N
XLogP2.76
TPSA175.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90056913
N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide
CID 90056807
2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 90057547
2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 123541479
2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90057735
2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90079019
2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
CID 90056746
1-[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-6-propoxyhexan-2-one
CID 161314505
2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90056742
2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
CID 122658084
N-(1-methylcyclopropyl)-3-[2-[[5-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-methylsulfonylmethyl]-1,3-benzothiazol-6-yl]benzamide
CID 90056908
4-hydroxy-5-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-dihydroimidazol-2-one
CID 123171917

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (CID 147563095) is 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is CCCC(=O)c1ccc(-c2ccc3nc(C(c4nnc(CNS(N)(=O)=O)o4)S(C)(=O)=O)sc3c2)cc1.
What is the InChIKey of 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The InChIKey is FTAHEAWGLKLNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S3/c1-3-4-17(28)14-7-5-13(6-8-14)15-9-10-16-18(11-15)34-22(25-16)20(35(2,29)30)21-27-26-19(33-21)12-24-36(23,31)32/h5-11,20,24H,3-4,12H2,1-2H3,(H2,23,31,32).
What are the key properties of 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole has a molecular weight of 549.66 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 147563095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).