(7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one

C31H31N9O5S4 — CID 157072591

About (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one

(7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one (PubChem CID 157072591) has the molecular formula C31H31N9O5S4 and a molecular weight of 737.92 g/mol. Its IUPAC name is (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one.

Molecular Properties

• Compound Name: (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one
• PubChem CID: 157072591
• Molecular Formula: C31H31N9O5S4
• Molecular Weight: 737.92 g/mol
• Exact Mass: 737.13
• IUPAC Name: (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one
• SMILES: CS(=O)(=O)c1ncnc2sc(C(=O)N3CCCCC3)nc12.O=C1Cc2ccc(Nc3ncnc4sc(C(=O)N5CCCCC5)nc34)cc2S1
• InChI: InChI=1S/C19H17N5O2S2.C12H14N4O3S2/c25-14-8-11-4-5-12(9-13(11)27-14)22-16-15-17(21-10-20-16)28-18(23-15)19(26)24-6-2-1-3-7-24;1-21(18,19)11-8-9(13-7-14-11)20-10(15-8)12(17)16-5-3-2-4-6-16/h4-5,9-10H,1-3,6-8H2,(H,20,21,22);7H,2-6H2,1H3
• InChIKey: ACPIGENDOXKWNX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 181.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.92
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one?

The IUPAC name of (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one (CID 157072591) is (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one.

What is the SMILES notation for (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one?

The canonical SMILES for (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one is CS(=O)(=O)c1ncnc2sc(C(=O)N3CCCCC3)nc12.O=C1Cc2ccc(Nc3ncnc4sc(C(=O)N5CCCCC5)nc34)cc2S1.

What is the InChIKey of (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one?

The InChIKey is ACPIGENDOXKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2.C12H14N4O3S2/c25-14-8-11-4-5-12(9-13(11)27-14)22-16-15-17(21-10-20-16)28-18(23-15)19(26)24-6-2-1-3-7-24;1-21(18,19)11-8-9(13-7-14-11)20-10(15-8)12(17)16-5-3-2-4-6-16/h4-5,9-10H,1-3,6-8H2,(H,20,21,22);7H,2-6H2,1H3.

What are the key properties of (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one?

(7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one has a molecular weight of 737.92 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one is sourced from PubChem (CID 157072591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).