(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane

C66H71Cl4F4N9O8S4 — CID 165073399

About (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane

(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 165073399) has the molecular formula C66H71Cl4F4N9O8S4 and a molecular weight of 1464.42 g/mol. Its IUPAC name is (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 165073399
• Molecular Formula: C66H71Cl4F4N9O8S4
• Molecular Weight: 1464.42 g/mol
• Exact Mass: 1461.30
• IUPAC Name: (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SC[C@@H]3CN2C[C@@H]3C[C@H]2CO3)C[C@H]1C.C=CC(=O)OC(=O)C=C.C[C@H]1CC[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SC[C@@H]3CN2C[C@@H]3C[C@H]2CO3)C1.S.S
• InChI: InChI=1S/C31H31Cl2F2N5O3S.C29H30Cl2F2N4O2S.C6H6O3.2H2S/c1-4-26(41)38-9-16(3)39(10-15(38)2)30-21-7-23(33)27(20-6-22(32)25(35)8-24(20)34)29-28(21)40(31(42)36-30)18(14-44-29)11-37-12-19-5-17(37)13-43-19;1-14-3-4-15(2)36(9-14)28-20-7-22(31)25(19-6-21(30)24(33)8-23(19)32)27-26(20)37(29(38)34-28)17(13-40-27)10-35-11-18-5-16(35)12-39-18;1-3-5(7)9-6(8)4-2;;/h4,6-8,15-19H,1,5,9-14H2,2-3H3;6-8,14-18H,3-5,9-13H2,1-2H3;3-4H,1-2H2;2*1H2/t15-,16+,17+,18+,19+;14-,15-,16-,17-,18-;;;/m10.../s1
• InChIKey: TXDSBNANLJKVBL-LAMQGCDASA-N
• XLogP: 12.43
• TPSA: 164.88 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.42
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane (CID 165073399) is (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SC[C@@H]3CN2C[C@@H]3C[C@H]2CO3)C[C@H]1C.C=CC(=O)OC(=O)C=C.C[C@H]1CC[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SC[C@@H]3CN2C[C@@H]3C[C@H]2CO3)C1.S.S.

What is the InChIKey of (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is TXDSBNANLJKVBL-LAMQGCDASA-N. The full InChI is InChI=1S/C31H31Cl2F2N5O3S.C29H30Cl2F2N4O2S.C6H6O3.2H2S/c1-4-26(41)38-9-16(3)39(10-15(38)2)30-21-7-23(33)27(20-6-22(32)25(35)8-24(20)34)29-28(21)40(31(42)36-30)18(14-44-29)11-37-12-19-5-17(37)13-43-19;1-14-3-4-15(2)36(9-14)28-20-7-22(31)25(19-6-21(30)24(33)8-23(19)32)27-26(20)37(29(38)34-28)17(13-40-27)10-35-11-18-5-16(35)12-39-18;1-3-5(7)9-6(8)4-2;;/h4,6-8,15-19H,1,5,9-14H2,2-3H3;6-8,14-18H,3-5,9-13H2,1-2H3;3-4H,1-2H2;2*1H2/t15-,16+,17+,18+,19+;14-,15-,16-,17-,18-;;;/m10.../s1.

What are the key properties of (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane?

(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 1464.42 g/mol, XLogP of 12.43, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 165073399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).