1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C21H30N4OS — CID 93118064

About 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 93118064) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 93118064
• Molecular Formula: C21H30N4OS
• Molecular Weight: 386.57 g/mol
• Exact Mass: 386.21
• IUPAC Name: 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(c2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)CC1
• InChI: InChI=1S/C21H30N4OS/c1-5-17(26)24-8-10-25(11-9-24)20-18-15-7-6-14(4)12-16(15)27-21(18)23-19(22-20)13(2)3/h13-14H,5-12H2,1-4H3/t14-/m1/s1
• InChIKey: UBFIVGLTFJJYTN-CQSZACIVSA-N
• XLogP: 4.00
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 93118064) is 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)CC1.

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

The InChIKey is UBFIVGLTFJJYTN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-5-17(26)24-8-10-25(11-9-24)20-18-15-7-6-14(4)12-16(15)27-21(18)23-19(22-20)13(2)3/h13-14H,5-12H2,1-4H3/t14-/m1/s1.

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

1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 386.57 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93118064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).