2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide

C29H32N6O3S2 — CID 166375497

About 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide

2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 166375497) has the molecular formula C29H32N6O3S2 and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 166375497
• Molecular Formula: C29H32N6O3S2
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide
• SMILES: CC(C)(c1ccccc1)c1csc(NC(=O)C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)n1
• InChI: InChI=1S/C29H32N6O3S2/c1-29(2,18-8-4-3-5-9-18)21-17-39-28(30-21)33-25(37)27(38)35-14-12-34(13-15-35)16-22-31-24(36)23-19-10-6-7-11-20(19)40-26(23)32-22/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,30,33,37)(H,31,32,36)
• InChIKey: NFYYIQAJKVKQNB-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide (CID 166375497) is 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide is CC(C)(c1ccccc1)c1csc(NC(=O)C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)n1.

What is the InChIKey of 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is NFYYIQAJKVKQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S2/c1-29(2,18-8-4-3-5-9-18)21-17-39-28(30-21)33-25(37)27(38)35-14-12-34(13-15-35)16-22-31-24(36)23-19-10-6-7-11-20(19)40-26(23)32-22/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H,30,33,37)(H,31,32,36).

What are the key properties of 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide?

2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 576.75 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 166375497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).