16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C34H36N8O7S — CID 139599135

IUPAC16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1nsnc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)Cc2ccc4c(c2)OCO4)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C34H36N8O7S/c1-21-31(39-50-38-21)34(46)42-11-8-25-32-33(42)23-4-2-5-24(16-23)47-13-3-9-35-28(43)17-40(12-10-36-29(44)18-41(25)19-37-32)30(45)15-22-6-7-26-27(14-22)49-20-48-26/h2,4-7,14,16,19,33H,3,8-13,15,17-18,20H2,1H3,(H,35,43)(H,36,44)
InChIKeyLKVGHOVWMRDWCI-UHFFFAOYSA-N
MW700.78 g/mol
LogP1.65
Rot. Bonds3

About 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 139599135) has the molecular formula C34H36N8O7S and a molecular weight of 700.78 g/mol. Its IUPAC name is 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID139599135
Molecular FormulaC34H36N8O7S
Molecular Weight700.78 g/mol
Exact Mass700.24
IUPAC Name16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1nsnc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)Cc2ccc4c(c2)OCO4)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C34H36N8O7S/c1-21-31(39-50-38-21)34(46)42-11-8-25-32-33(42)23-4-2-5-24(16-23)47-13-3-9-35-28(43)17-40(12-10-36-29(44)18-41(25)19-37-32)30(45)15-22-6-7-26-27(14-22)49-20-48-26/h2,4-7,14,16,19,33H,3,8-13,15,17-18,20H2,1H3,(H,35,43)(H,36,44)
InChIKeyLKVGHOVWMRDWCI-UHFFFAOYSA-N
XLogP1.65
TPSA170.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 139599135) is 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is Cc1nsnc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)Cc2ccc4c(c2)OCO4)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is LKVGHOVWMRDWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O7S/c1-21-31(39-50-38-21)34(46)42-11-8-25-32-33(42)23-4-2-5-24(16-23)47-13-3-9-35-28(43)17-40(12-10-36-29(44)18-41(25)19-37-32)30(45)15-22-6-7-26-27(14-22)49-20-48-26/h2,4-7,14,16,19,33H,3,8-13,15,17-18,20H2,1H3,(H,35,43)(H,36,44).
What are the key properties of 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 700.78 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 139599135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).