7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C85H65Cl2F2N17O13S3 — CID 157266104

About 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 157266104) has the molecular formula C85H65Cl2F2N17O13S3 and a molecular weight of 1737.66 g/mol. Its IUPAC name is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 157266104
• Molecular Formula: C85H65Cl2F2N17O13S3
• Molecular Weight: 1737.66 g/mol
• Exact Mass: 1735.35
• IUPAC Name: 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: COc1cc(NC(=O)c2sc3ncc(C#N)c4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)ccc1CN1CCOCC1.N#Cc1cnc2sc(C(=O)N3CCCC(F)C3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3.N#Cc1cnc2sc(C(=O)Nc3ccc(CN4CCCC(F)C4)cc3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3
• InChI: InChI=1S/C34H28N6O5S.C29H22ClFN6O4S.C22H15ClFN5O4S/c1-43-27-17-23(8-7-21(27)20-39-13-15-44-16-14-39)37-32(41)31-29-28-30(22(18-35)19-36-33(28)46-31)40(34(42)38-29)24-9-11-26(12-10-24)45-25-5-3-2-4-6-25;30-19-7-8-20-25(41-14-40-20)24(19)37-23-16(10-32)11-33-28-21(23)22(35-29(37)39)26(42-28)27(38)34-18-5-3-15(4-6-18)12-36-9-1-2-17(31)13-36;23-12-3-4-13-18(33-9-32-13)17(12)29-16-10(6-25)7-26-20-14(16)15(27-22(29)31)19(34-20)21(30)28-5-1-2-11(24)8-28/h2-12,17,19H,13-16,20H2,1H3,(H,37,41)(H,38,42);3-8,11,17H,1-2,9,12-14H2,(H,34,38)(H,35,39);3-4,7,11H,1-2,5,8-9H2,(H,27,31)
• InChIKey: AXZZUGGTSHLEPB-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 356.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.66
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 157266104) is 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1cc(NC(=O)c2sc3ncc(C#N)c4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)ccc1CN1CCOCC1.N#Cc1cnc2sc(C(=O)N3CCCC(F)C3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3.N#Cc1cnc2sc(C(=O)Nc3ccc(CN4CCCC(F)C4)cc3)c3c2c1N(c1c(Cl)ccc2c1OCO2)C(=O)N3.

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

The InChIKey is AXZZUGGTSHLEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O5S.C29H22ClFN6O4S.C22H15ClFN5O4S/c1-43-27-17-23(8-7-21(27)20-39-13-15-44-16-14-39)37-32(41)31-29-28-30(22(18-35)19-36-33(28)46-31)40(34(42)38-29)24-9-11-26(12-10-24)45-25-5-3-2-4-6-25;30-19-7-8-20-25(41-14-40-20)24(19)37-23-16(10-32)11-33-28-21(23)22(35-29(37)39)26(42-28)27(38)34-18-5-3-15(4-6-18)12-36-9-1-2-17(31)13-36;23-12-3-4-13-18(33-9-32-13)17(12)29-16-10(6-25)7-26-20-14(16)15(27-22(29)31)19(34-20)21(30)28-5-1-2-11(24)8-28/h2-12,17,19H,13-16,20H2,1H3,(H,37,41)(H,38,42);3-8,11,17H,1-2,9,12-14H2,(H,34,38)(H,35,39);3-4,7,11H,1-2,5,8-9H2,(H,27,31).

What are the key properties of 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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 1737.66 g/mol, XLogP of 17.96, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-1,3-benzodioxol-4-yl)-9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]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)-3-(3-fluoropiperidine-1-carbonyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-9-carbonitrile;9-cyano-N-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenoxyphenyl)-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 157266104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).