1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide

C20H29N5O3S2 — CID 45354369

About 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide (PubChem CID 45354369) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide.

Molecular Properties

• Compound Name: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide
• PubChem CID: 45354369
• Molecular Formula: C20H29N5O3S2
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.17
• IUPAC Name: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide
• SMILES: Cc1sc2ncnc(N3CCC(C(=O)N(C4CCS(=O)(=O)C4)N(C)C)CC3)c2c1C
• InChI: InChI=1S/C20H29N5O3S2/c1-13-14(2)29-19-17(13)18(21-12-22-19)24-8-5-15(6-9-24)20(26)25(23(3)4)16-7-10-30(27,28)11-16/h12,15-16H,5-11H2,1-4H3
• InChIKey: IEBCPUROLLRQFW-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 86.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide?

The IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide (CID 45354369) is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide.

What is the SMILES notation for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide?

The canonical SMILES for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide is Cc1sc2ncnc(N3CCC(C(=O)N(C4CCS(=O)(=O)C4)N(C)C)CC3)c2c1C.

What is the InChIKey of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide?

The InChIKey is IEBCPUROLLRQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-13-14(2)29-19-17(13)18(21-12-22-19)24-8-5-15(6-9-24)20(26)25(23(3)4)16-7-10-30(27,28)11-16/h12,15-16H,5-11H2,1-4H3.

What are the key properties of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide?

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide has a molecular weight of 451.62 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide is sourced from PubChem (CID 45354369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).