4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

C27H32N6OS — CID 93118273

About 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 93118273) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• PubChem CID: 93118273
• Molecular Formula: C27H32N6OS
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.24
• IUPAC Name: 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• SMILES: CC[C@H](C)c1nc(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
• InChI: InChI=1S/C27H32N6OS/c1-4-18(3)24-30-25(23-21-10-5-17(2)15-22(21)35-26(23)31-24)32-11-13-33(14-12-32)27(34)29-20-8-6-19(16-28)7-9-20/h6-9,17-18H,4-5,10-15H2,1-3H3,(H,29,34)/t17-,18-/m0/s1
• InChIKey: PNDIKNQISBFIHF-ROUUACIJSA-N
• XLogP: 5.56
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 93118273) is 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is CC[C@H](C)c1nc(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3.

What is the InChIKey of 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The InChIKey is PNDIKNQISBFIHF-ROUUACIJSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-4-18(3)24-30-25(23-21-10-5-17(2)15-22(21)35-26(23)31-24)32-11-13-33(14-12-32)27(34)29-20-8-6-19(16-28)7-9-20/h6-9,17-18H,4-5,10-15H2,1-3H3,(H,29,34)/t17-,18-/m0/s1.

What are the key properties of 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 93118273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).