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

C27H35N5OS — CID 93118374

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

N-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 93118374) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is N-(4-ethylphenyl)-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-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 93118374
• Molecular Formula: C27H35N5OS
• Molecular Weight: 477.68 g/mol
• Exact Mass: 477.26
• IUPAC Name: N-(4-ethylphenyl)-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)Nc3ccc(CC)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C27H35N5OS/c1-4-6-23-29-25(24-21-12-7-18(3)17-22(21)34-26(24)30-23)31-13-15-32(16-14-31)27(33)28-20-10-8-19(5-2)9-11-20/h8-11,18H,4-7,12-17H2,1-3H3,(H,28,33)/t18-/m1/s1
• InChIKey: WBUUFORURHPYCT-GOSISDBHSA-N
• XLogP: 5.69
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-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-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 93118374) is N-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-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)Nc3ccc(CC)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of N-(4-ethylphenyl)-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 WBUUFORURHPYCT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-4-6-23-29-25(24-21-12-7-18(3)17-22(21)34-26(24)30-23)31-13-15-32(16-14-31)27(33)28-20-10-8-19(5-2)9-11-20/h8-11,18H,4-7,12-17H2,1-3H3,(H,28,33)/t18-/m1/s1.

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

N-(4-ethylphenyl)-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 477.68 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-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 93118374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).