(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H29N3S — CID 93122812

About (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 93122812) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 93122812
• Molecular Formula: C20H29N3S
• Molecular Weight: 343.54 g/mol
• Exact Mass: 343.21
• IUPAC Name: (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: CC(C)Cc1nc(N2CCCCC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C20H29N3S/c1-13(2)11-17-21-19(23-9-5-4-6-10-23)18-15-8-7-14(3)12-16(15)24-20(18)22-17/h13-14H,4-12H2,1-3H3/t14-/m1/s1
• InChIKey: MFTNEXPFBSYWCN-CQSZACIVSA-N
• XLogP: 5.00
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 93122812) is (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC(C)Cc1nc(N2CCCCC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is MFTNEXPFBSYWCN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N3S/c1-13(2)11-17-21-19(23-9-5-4-6-10-23)18-15-8-7-14(3)12-16(15)24-20(18)22-17/h13-14H,4-12H2,1-3H3/t14-/m1/s1.

What are the key properties of (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 343.54 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 93122812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).