4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

C68H79Cl2N9O6S2 — CID 170038574

About 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 170038574) has the molecular formula C68H79Cl2N9O6S2 and a molecular weight of 1253.48 g/mol. Its IUPAC name is 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
• PubChem CID: 170038574
• Molecular Formula: C68H79Cl2N9O6S2
• Molecular Weight: 1253.48 g/mol
• Exact Mass: 1251.50
• IUPAC Name: 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
• SMILES: COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C5CCCC(N6CCN(C(=O)N7C8=N[C@@](C)(c9ccc(Cl)c(c9)COc9cc(C(C)(C)C)ccc98)[C@@]7(C)c7ccc(Cl)cc7)CC6)CCC5)CC4)cc3)s2)cc1C(=O)N1CCOCC1
• InChI: InChI=1S/C68H79Cl2N9O6S2/c1-44-38-57(83-7)55(63(81)77-34-36-84-37-35-77)41-59(44)86-60-42-71-64(87-60)72-62(80)45-14-22-53(23-15-45)76-28-26-74(27-29-76)51-10-8-12-52(13-9-11-51)75-30-32-78(33-31-75)65(82)79-61-54-24-18-48(66(2,3)4)40-58(54)85-43-46-39-49(19-25-56(46)70)67(5,73-61)68(79,6)47-16-20-50(69)21-17-47/h14-25,38-42,51-52H,8-13,26-37,43H2,1-7H3,(H,71,72,80)/t51?,52?,67-,68+/m0/s1
• InChIKey: XTVVBNNKCHXIQJ-VNLYXOSKSA-N
• XLogP: 13.38
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.48
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (CID 170038574) is 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C5CCCC(N6CCN(C(=O)N7C8=N[C@@](C)(c9ccc(Cl)c(c9)COc9cc(C(C)(C)C)ccc98)[C@@]7(C)c7ccc(Cl)cc7)CC6)CCC5)CC4)cc3)s2)cc1C(=O)N1CCOCC1.

What is the InChIKey of 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

The InChIKey is XTVVBNNKCHXIQJ-VNLYXOSKSA-N. The full InChI is InChI=1S/C68H79Cl2N9O6S2/c1-44-38-57(83-7)55(63(81)77-34-36-84-37-35-77)41-59(44)86-60-42-71-64(87-60)72-62(80)45-14-22-53(23-15-45)76-28-26-74(27-29-76)51-10-8-12-52(13-9-11-51)75-30-32-78(33-31-75)65(82)79-61-54-24-18-48(66(2,3)4)40-58(54)85-43-46-39-49(19-25-56(46)70)67(5,73-61)68(79,6)47-16-20-50(69)21-17-47/h14-25,38-42,51-52H,8-13,26-37,43H2,1-7H3,(H,71,72,80)/t51?,52?,67-,68+/m0/s1.

What are the key properties of 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?

4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 1253.48 g/mol, XLogP of 13.38, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-[(2S,3R)-9-tert-butyl-15-chloro-3-(4-chlorophenyl)-2,3-dimethyl-12-oxa-4,19-diazatetracyclo[12.3.1.12,5.06,11]nonadeca-1(18),5(19),6(11),7,9,14,16-heptaene-4-carbonyl]piperazin-1-yl]cyclooctyl]piperazin-1-yl]-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 170038574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).