N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

C29H36N4O4S — CID 98360147

About N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (PubChem CID 98360147) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
• PubChem CID: 98360147
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
• SMILES: CC[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)NCCOC
• InChI: InChI=1S/C29H36N4O4S/c1-3-25(27(35)30-17-18-37-2)38-29-32-24-12-8-7-11-23(24)28(36)33(29)19-20-13-15-21(16-14-20)26(34)31-22-9-5-4-6-10-22/h7-8,11-16,22,25H,3-6,9-10,17-19H2,1-2H3,(H,30,35)(H,31,34)/t25-/m0/s1
• InChIKey: KQXFLIIEWUYEQI-VWLOTQADSA-N
• XLogP: 4.14
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

The IUPAC name of N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (CID 98360147) is N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

What is the SMILES notation for N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

The canonical SMILES for N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is CC[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)NCCOC.

What is the InChIKey of N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

The InChIKey is KQXFLIIEWUYEQI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-3-25(27(35)30-17-18-37-2)38-29-32-24-12-8-7-11-23(24)28(36)33(29)19-20-13-15-21(16-14-20)26(34)31-22-9-5-4-6-10-22/h7-8,11-16,22,25H,3-6,9-10,17-19H2,1-2H3,(H,30,35)(H,31,34)/t25-/m0/s1.

What are the key properties of N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 536.70 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 98360147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).