N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

C29H35ClN4O4S — CID 5323123

About N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 5323123) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 5323123
• Molecular Formula: C29H35ClN4O4S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
• SMILES: COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccccc2Cl)CC1
• InChI: InChI=1S/C29H35ClN4O4S/c1-38-16-6-15-31-26(35)19-39-29-33-25-10-5-3-8-23(25)28(37)34(29)18-20-11-13-21(14-12-20)27(36)32-17-22-7-2-4-9-24(22)30/h2-5,7-10,20-21H,6,11-19H2,1H3,(H,31,35)(H,32,36)
• InChIKey: AQXZOLDXQWDYSL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	4.42
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-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (CID 5323123) is N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccccc2Cl)CC1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

The InChIKey is AQXZOLDXQWDYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4S/c1-38-16-6-15-31-26(35)19-39-29-33-25-10-5-3-8-23(25)28(37)34(29)18-20-11-13-21(14-12-20)27(36)32-17-22-7-2-4-9-24(22)30/h2-5,7-10,20-21H,6,11-19H2,1H3,(H,31,35)(H,32,36).

What are the key properties of N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?

N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 571.14 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5323123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).