4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride

C89H82ClN13O13S — CID 157193654

IUPAC4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride
SMILESC=C1CCC(N2Cc3c(OCc4ccc5c(c4)CNC5)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5[nH]4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5s4)cccc3C2=O)C(=O)N1.Cl
InChIInChI=1S/C23H23N3O3.C22H20N4O3.C22H19N3O4.C22H19N3O3S.ClH/c1-14-5-8-20(22(27)25-14)26-12-19-18(23(26)28)3-2-4-21(19)29-13-15-6-7-16-10-24-11-17(16)9-15;1-13-9-10-18(21(27)23-13)26-11-15-14(22(26)28)5-4-8-19(15)29-12-20-24-16-6-2-3-7-17(16)25-20;1-13-5-7-18(21(26)24-13)25-10-16-15(22(25)27)3-2-4-19(16)28-11-14-6-8-20-17(9-14)23-12-29-20;1-13-9-10-17(21(26)23-13)25-11-15-14(22(25)27)5-4-7-18(15)28-12-20-24-16-6-2-3-8-19(16)29-20;/h2-4,6-7,9,20,24H,1,5,8,10-13H2,(H,25,27);2-8,18H,1,9-12H2,(H,23,27)(H,24,25);2-4,6,8-9,12,18H,1,5,7,10-11H2,(H,24,26);2-8,17H,1,9-12H2,(H,23,26);1H
InChIKeyAWWQXJKBDHDRSN-UHFFFAOYSA-N
MW1609.23 g/mol
LogP12.71
Rot. Bonds16

About 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride

4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride (PubChem CID 157193654) has the molecular formula C89H82ClN13O13S and a molecular weight of 1609.23 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride
PubChem CID157193654
Molecular FormulaC89H82ClN13O13S
Molecular Weight1609.23 g/mol
Exact Mass1607.56
IUPAC Name4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride
SMILESC=C1CCC(N2Cc3c(OCc4ccc5c(c4)CNC5)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5[nH]4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5s4)cccc3C2=O)C(=O)N1.Cl
InChIInChI=1S/C23H23N3O3.C22H20N4O3.C22H19N3O4.C22H19N3O3S.ClH/c1-14-5-8-20(22(27)25-14)26-12-19-18(23(26)28)3-2-4-21(19)29-13-15-6-7-16-10-24-11-17(16)9-15;1-13-9-10-18(21(27)23-13)26-11-15-14(22(26)28)5-4-8-19(15)29-12-20-24-16-6-2-3-7-17(16)25-20;1-13-5-7-18(21(26)24-13)25-10-16-15(22(25)27)3-2-4-19(16)28-11-14-6-8-20-17(9-14)23-12-29-20;1-13-9-10-17(21(26)23-13)25-11-15-14(22(25)27)5-4-7-18(15)28-12-20-24-16-6-2-3-8-19(16)29-20;/h2-4,6-7,9,20,24H,1,5,8,10-13H2,(H,25,27);2-8,18H,1,9-12H2,(H,23,27)(H,24,25);2-4,6,8-9,12,18H,1,5,7,10-11H2,(H,24,26);2-8,17H,1,9-12H2,(H,23,26);1H
InChIKeyAWWQXJKBDHDRSN-UHFFFAOYSA-N
XLogP12.71
TPSA314.19 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001609.23
LogP ≤ 512.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride with MolForge

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Related Compounds

N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;2-ethyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;N-methyl-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydrofuro[3,2-c]pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160863111
CID 167594024
CID 167594024
2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole
CID 140973248
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
CID 140988242
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
CID 141055142
2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141055149
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
2-[3-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-1-quinolin-2-yl-6-quinoxalin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141168079
2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole
CID 141195186
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-2-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole
CID 141195189
2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141200796
2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole
CID 141303946

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride (CID 157193654) is 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride is C=C1CCC(N2Cc3c(OCc4ccc5c(c4)CNC5)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5[nH]4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5s4)cccc3C2=O)C(=O)N1.Cl.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride?
The InChIKey is AWWQXJKBDHDRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.C22H20N4O3.C22H19N3O4.C22H19N3O3S.ClH/c1-14-5-8-20(22(27)25-14)26-12-19-18(23(26)28)3-2-4-21(19)29-13-15-6-7-16-10-24-11-17(16)9-15;1-13-9-10-18(21(27)23-13)26-11-15-14(22(26)28)5-4-8-19(15)29-12-20-24-16-6-2-3-7-17(16)25-20;1-13-5-7-18(21(26)24-13)25-10-16-15(22(25)27)3-2-4-19(16)28-11-14-6-8-20-17(9-14)23-12-29-20;1-13-9-10-17(21(26)23-13)25-11-15-14(22(25)27)5-4-7-18(15)28-12-20-24-16-6-2-3-8-19(16)29-20;/h2-4,6-7,9,20,24H,1,5,8,10-13H2,(H,25,27);2-8,18H,1,9-12H2,(H,23,27)(H,24,25);2-4,6,8-9,12,18H,1,5,7,10-11H2,(H,24,26);2-8,17H,1,9-12H2,(H,23,26);1H.
What are the key properties of 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride?
4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride has a molecular weight of 1609.23 g/mol, XLogP of 12.71, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-isoindol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 157193654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).