7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C82H67Cl3N18O13S3 — CID 159474755

About 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 159474755) has the molecular formula C82H67Cl3N18O13S3 and a molecular weight of 1715.11 g/mol. Its IUPAC name is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 159474755
• Molecular Formula: C82H67Cl3N18O13S3
• Molecular Weight: 1715.11 g/mol
• Exact Mass: 1712.34
• IUPAC Name: 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CN1CCC(NC(=O)c2sc3ncc(C#N)c4c3c2NC(=O)N4c2c(Cl)ccc3c2OCO3)CC1.Cc1nc2sc(C(=O)Nc3ccc(CN4CCOCC4)cc3)c3c2c(c1C#N)N(c1c(Cl)ccc2c1OCO2)C(=O)N3.N#Cc1cnc2sc(C(=O)Nc3ccc(CCN4CCCCC4)cc3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3
• InChI: InChI=1S/C30H25ClN6O4S.C29H23ClN6O5S.C23H19ClN6O4S/c31-20-8-9-21-26(41-16-40-21)25(20)37-24-18(14-32)15-33-29-22(24)23(35-30(37)39)27(42-29)28(38)34-19-6-4-17(5-7-19)10-13-36-11-2-1-3-12-36;1-15-18(12-31)23-21-22(34-29(38)36(23)24-19(30)6-7-20-25(24)41-14-40-20)26(42-28(21)32-15)27(37)33-17-4-2-16(3-5-17)13-35-8-10-39-11-9-35;1-29-6-4-12(5-7-29)27-21(31)20-16-15-17(11(8-25)9-26-22(15)35-20)30(23(32)28-16)18-13(24)2-3-14-19(18)34-10-33-14/h4-9,15H,1-3,10-13,16H2,(H,34,38)(H,35,39);2-7H,8-11,13-14H2,1H3,(H,33,37)(H,34,38);2-3,9,12H,4-7,10H2,1H3,(H,27,31)(H,28,32)
• InChIKey: LWFXCGWVFMKBIA-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 368.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.11
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 159474755) is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN1CCC(NC(=O)c2sc3ncc(C#N)c4c3c2NC(=O)N4c2c(Cl)ccc3c2OCO3)CC1.Cc1nc2sc(C(=O)Nc3ccc(CN4CCOCC4)cc3)c3c2c(c1C#N)N(c1c(Cl)ccc2c1OCO2)C(=O)N3.N#Cc1cnc2sc(C(=O)Nc3ccc(CCN4CCCCC4)cc3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3.

What is the InChIKey of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is LWFXCGWVFMKBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O4S.C29H23ClN6O5S.C23H19ClN6O4S/c31-20-8-9-21-26(41-16-40-21)25(20)37-24-18(14-32)15-33-29-22(24)23(35-30(37)39)27(42-29)28(38)34-19-6-4-17(5-7-19)10-13-36-11-2-1-3-12-36;1-15-18(12-31)23-21-22(34-29(38)36(23)24-19(30)6-7-20-25(24)41-14-40-20)26(42-28(21)32-15)27(37)33-17-4-2-16(3-5-17)13-35-8-10-39-11-9-35;1-29-6-4-12(5-7-29)27-21(31)20-16-15-17(11(8-25)9-26-22(15)35-20)30(23(32)28-16)18-13(24)2-3-14-19(18)34-10-33-14/h4-9,15H,1-3,10-13,16H2,(H,34,38)(H,35,39);2-7H,8-11,13-14H2,1H3,(H,33,37)(H,34,38);2-3,9,12H,4-7,10H2,1H3,(H,27,31)(H,28,32).

What are the key properties of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 1715.11 g/mol, XLogP of 16.20, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-10-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 159474755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).