3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide

C29H34ClN5O4S3 — CID 10304964

About 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide

3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide (PubChem CID 10304964) has the molecular formula C29H34ClN5O4S3 and a molecular weight of 648.28 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide
• PubChem CID: 10304964
• Molecular Formula: C29H34ClN5O4S3
• Molecular Weight: 648.28 g/mol
• Exact Mass: 647.15
• IUPAC Name: 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide
• SMILES: CSCCC(C#N)NC(=O)C(CSCc1ccccc1Cl)Nc1nc(=O)oc2c(OCCN3CCSCC3)cccc12
• InChI: InChI=1S/C29H34ClN5O4S3/c1-40-14-9-21(17-31)32-28(36)24(19-42-18-20-5-2-3-7-23(20)30)33-27-22-6-4-8-25(26(22)39-29(37)34-27)38-13-10-35-11-15-41-16-12-35/h2-8,21,24H,9-16,18-19H2,1H3,(H,32,36)(H,33,34,37)
• InChIKey: VJPJDRHWIOQSDG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.28
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide?

The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide (CID 10304964) is 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide?

The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide is CSCCC(C#N)NC(=O)C(CSCc1ccccc1Cl)Nc1nc(=O)oc2c(OCCN3CCSCC3)cccc12.

What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide?

The InChIKey is VJPJDRHWIOQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4S3/c1-40-14-9-21(17-31)32-28(36)24(19-42-18-20-5-2-3-7-23(20)30)33-27-22-6-4-8-25(26(22)39-29(37)34-27)38-13-10-35-11-15-41-16-12-35/h2-8,21,24H,9-16,18-19H2,1H3,(H,32,36)(H,33,34,37).

What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide?

3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide has a molecular weight of 648.28 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methylsulfanyl]-N-(1-cyano-3-methylsulfanylpropyl)-2-[[2-oxo-8-(2-thiomorpholin-4-ylethoxy)-1,3-benzoxazin-4-yl]amino]propanamide is sourced from PubChem (CID 10304964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).