2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide

C90H106ClFN20O2S4 — CID 160794358

About 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide

2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide (PubChem CID 160794358) has the molecular formula C90H106ClFN20O2S4 and a molecular weight of 1682.69 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide
• PubChem CID: 160794358
• Molecular Formula: C90H106ClFN20O2S4
• Molecular Weight: 1682.69 g/mol
• Exact Mass: 1680.74
• IUPAC Name: 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide
• SMILES: CN(C(=O)Cc1cccc(Cl)c1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(C(=O)Cc1ccccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1cnccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ncccc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/C24H27ClN4OS.C23H27N5OS.C22H26FN5S.C21H26N6S/c1-29(21(30)13-15-4-2-5-16(25)12-15)18-10-8-17(9-11-18)28-23-22-19-6-3-7-20(19)31-24(22)27-14-26-23;1-28(20(29)13-16-5-2-3-12-24-16)17-10-8-15(9-11-17)27-22-21-18-6-4-7-19(18)30-23(21)26-14-25-22;1-28(12-18-17(23)5-3-11-24-18)15-9-7-14(8-10-15)27-21-20-16-4-2-6-19(16)29-22(20)26-13-25-21;1-27(12-15-11-22-9-10-23-15)16-7-5-14(6-8-16)26-20-19-17-3-2-4-18(17)28-21(19)25-13-24-20/h2,4-5,12,14,17-18H,3,6-11,13H2,1H3,(H,26,27,28);2-3,5,12,14-15,17H,4,6-11,13H2,1H3,(H,25,26,27);3,5,11,13-15H,2,4,6-10,12H2,1H3,(H,25,26,27);9-11,13-14,16H,2-8,12H2,1H3,(H,24,25,26)
• InChIKey: SCFXSWIWUQHLIH-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 249.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.69
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide?

The IUPAC name of 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide (CID 160794358) is 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide.

What is the SMILES notation for 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide?

The canonical SMILES for 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide is CN(C(=O)Cc1cccc(Cl)c1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(C(=O)Cc1ccccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1cnccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ncccc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide?

The InChIKey is SCFXSWIWUQHLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS.C23H27N5OS.C22H26FN5S.C21H26N6S/c1-29(21(30)13-15-4-2-5-16(25)12-15)18-10-8-17(9-11-18)28-23-22-19-6-3-7-20(19)31-24(22)27-14-26-23;1-28(20(29)13-16-5-2-3-12-24-16)17-10-8-15(9-11-17)27-22-21-18-6-4-7-19(18)30-23(21)26-14-25-22;1-28(12-18-17(23)5-3-11-24-18)15-9-7-14(8-10-15)27-21-20-16-4-2-6-19(16)29-22(20)26-13-25-21;1-27(12-15-11-22-9-10-23-15)16-7-5-14(6-8-16)26-20-19-17-3-2-4-18(17)28-21(19)25-13-24-20/h2,4-5,12,14,17-18H,3,6-11,13H2,1H3,(H,26,27,28);2-3,5,12,14-15,17H,4,6-11,13H2,1H3,(H,25,26,27);3,5,11,13-15H,2,4,6-10,12H2,1H3,(H,25,26,27);9-11,13-14,16H,2-8,12H2,1H3,(H,24,25,26).

What are the key properties of 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide?

2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide has a molecular weight of 1682.69 g/mol, XLogP of 17.65, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide is sourced from PubChem (CID 160794358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).