N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C26H33N5OS — CID 93118384

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

N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 93118384) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 93118384
• Molecular Formula: C26H33N5OS
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.24
• IUPAC Name: N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CCCc1nc(N2CCN(C(=O)Nc3ccccc3C)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C26H33N5OS/c1-4-7-22-28-24(23-19-11-10-17(2)16-21(19)33-25(23)29-22)30-12-14-31(15-13-30)26(32)27-20-9-6-5-8-18(20)3/h5-6,8-9,17H,4,7,10-16H2,1-3H3,(H,27,32)/t17-/m1/s1
• InChIKey: OPYPTBZPZZWDQI-QGZVFWFLSA-N
• XLogP: 5.43
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 93118384) is N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

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

The canonical SMILES for N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is CCCc1nc(N2CCN(C(=O)Nc3ccccc3C)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

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

The InChIKey is OPYPTBZPZZWDQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-4-7-22-28-24(23-19-11-10-17(2)16-21(19)33-25(23)29-22)30-12-14-31(15-13-30)26(32)27-20-9-6-5-8-18(20)3/h5-6,8-9,17H,4,7,10-16H2,1-3H3,(H,27,32)/t17-/m1/s1.

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

N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 463.65 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 93118384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).