6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one

C55H60N8O6S4 — CID 161176338

About 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one

6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 161176338) has the molecular formula C55H60N8O6S4 and a molecular weight of 1057.40 g/mol. Its IUPAC name is 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one
• PubChem CID: 161176338
• Molecular Formula: C55H60N8O6S4
• Molecular Weight: 1057.40 g/mol
• Exact Mass: 1056.35
• IUPAC Name: 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one
• SMILES: COCC(=O)N1CCC(Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)CC1.O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCNCC4)cc2S3)[nH]1
• InChI: InChI=1S/C29H32N4O4S2.C26H28N4O2S2/c1-36-18-28(35)33-9-7-19(8-10-33)30-20-5-6-24-26(15-20)38-25-4-2-3-22(29(25)39-24)23-16-21(17-27(34)31-23)32-11-13-37-14-12-32;31-25-16-19(30-10-12-32-13-11-30)15-21(29-25)20-2-1-3-23-26(20)34-22-5-4-18(14-24(22)33-23)28-17-6-8-27-9-7-17/h2-6,15-17,19,30H,7-14,18H2,1H3,(H,31,34);1-5,14-17,27-28H,6-13H2,(H,29,31)
• InChIKey: URWAXENHPRQLMM-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 156.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.40
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one?

The IUPAC name of 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one (CID 161176338) is 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one.

What is the SMILES notation for 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one?

The canonical SMILES for 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one is COCC(=O)N1CCC(Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)CC1.O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCNCC4)cc2S3)[nH]1.

What is the InChIKey of 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one?

The InChIKey is URWAXENHPRQLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2.C26H28N4O2S2/c1-36-18-28(35)33-9-7-19(8-10-33)30-20-5-6-24-26(15-20)38-25-4-2-3-22(29(25)39-24)23-16-21(17-27(34)31-23)32-11-13-37-14-12-32;31-25-16-19(30-10-12-32-13-11-30)15-21(29-25)20-2-1-3-23-26(20)34-22-5-4-18(14-24(22)33-23)28-17-6-8-27-9-7-17/h2-6,15-17,19,30H,7-14,18H2,1H3,(H,31,34);1-5,14-17,27-28H,6-13H2,(H,29,31).

What are the key properties of 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one?

6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 1057.40 g/mol, XLogP of 9.20, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 161176338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).