15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C127H144N34O25S6 — CID 160678377

About 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 160678377) has the molecular formula C127H144N34O25S6 and a molecular weight of 2739.16 g/mol. Its IUPAC name is 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

• Compound Name: 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• PubChem CID: 160678377
• Molecular Formula: C127H144N34O25S6
• Molecular Weight: 2739.16 g/mol
• Exact Mass: 2736.94
• IUPAC Name: 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• SMILES: Cn1cc2c(n1)C(=O)NCCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1CCCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)NCC1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCN3CCCCC3)nc2C(=O)CCCOCCNc2cc(ccn2)-c2nc1cs2
• InChI: InChI=1S/C25H31N7O3S.2C23H26N6O5S.2C19H20N6O4S.C18H21N3O4S/c33-21-5-4-13-35-14-8-27-22-15-18(6-7-26-22)25-29-20(17-36-25)24(34)28-19-16-32(30-23(19)21)12-11-31-9-2-1-3-10-31;2*30-21-18-14-35-23(27-18)15-2-6-24-19(12-15)34-11-10-32-7-1-5-25-22(31)20-17(26-21)13-29(28-20)16-3-8-33-9-4-16;2*1-25-10-13-16(24-25)18(27)21-4-2-6-28-7-8-29-15-9-12(3-5-20-15)19-23-14(11-30-19)17(26)22-13;22-14-3-1-2-8-24-9-10-25-16-11-13(4-6-19-16)18-21-15(12-26-18)17(23)20-7-5-14/h6-7,15-17H,1-5,8-14H2,(H,26,27)(H,28,34);2*2,6,12-14,16H,1,3-5,7-11H2,(H,25,31)(H,26,30);2*3,5,9-11H,2,4,6-8H2,1H3,(H,21,27)(H,22,26);4,6,11-12H,1-3,5,7-10H2,(H,20,23)
• InChIKey: RNUYZWSQKYUBTQ-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 704.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 55
• Rotatable Bonds: 5
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2739.16
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

The IUPAC name of 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 160678377) is 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

What is the SMILES notation for 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

The canonical SMILES for 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is Cn1cc2c(n1)C(=O)NCCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1CCCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)NCC1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCN3CCCCC3)nc2C(=O)CCCOCCNc2cc(ccn2)-c2nc1cs2.

What is the InChIKey of 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

The InChIKey is RNUYZWSQKYUBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S.2C23H26N6O5S.2C19H20N6O4S.C18H21N3O4S/c33-21-5-4-13-35-14-8-27-22-15-18(6-7-26-22)25-29-20(17-36-25)24(34)28-19-16-32(30-23(19)21)12-11-31-9-2-1-3-10-31;2*30-21-18-14-35-23(27-18)15-2-6-24-19(12-15)34-11-10-32-7-1-5-25-22(31)20-17(26-21)13-29(28-20)16-3-8-33-9-4-16;2*1-25-10-13-16(24-25)18(27)21-4-2-6-28-7-8-29-15-9-12(3-5-20-15)19-23-14(11-30-19)17(26)22-13;22-14-3-1-2-8-24-9-10-25-16-11-13(4-6-19-16)18-21-15(12-26-18)17(23)20-7-5-14/h6-7,15-17H,1-5,8-14H2,(H,26,27)(H,28,34);2*2,6,12-14,16H,1,3-5,7-11H2,(H,25,31)(H,26,30);2*3,5,9-11H,2,4,6-8H2,1H3,(H,21,27)(H,22,26);4,6,11-12H,1-3,5,7-10H2,(H,20,23).

What are the key properties of 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 2739.16 g/mol, XLogP of 14.53, 5 rotatable bonds, 11 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 15,18-dioxa-3-thia-7,20,24-triazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),4,19,21-pentaene-6,10-dione;bis(10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);bis(10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione);10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 160678377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).