cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C23H32N4OS — CID 1466569

About cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 1466569) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 1466569
• Molecular Formula: C23H32N4OS
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.23
• IUPAC Name: cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C23H32N4OS/c1-15-8-9-18-19(14-15)29-22-20(18)21(24-16(2)25-22)26-10-12-27(13-11-26)23(28)17-6-4-3-5-7-17/h15,17H,3-14H2,1-2H3/t15-/m1/s1
• InChIKey: QMFNFSAJUKVFOF-OAHLLOKOSA-N
• XLogP: 4.35
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 1466569) is cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is QMFNFSAJUKVFOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-15-8-9-18-19(14-15)29-22-20(18)21(24-16(2)25-22)26-10-12-27(13-11-26)23(28)17-6-4-3-5-7-17/h15,17H,3-14H2,1-2H3/t15-/m1/s1.

What are the key properties of cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 412.60 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 1466569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).