N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide

C30H33ClN4O5S — CID 139979545

About N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide (PubChem CID 139979545) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
• PubChem CID: 139979545
• Molecular Formula: C30H33ClN4O5S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
• SMILES: O=C(Cc1cn2c(CC3CNCCS3(=O)=O)cc3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H33ClN4O5S/c31-24-3-1-20(2-4-24)16-33-28(36)14-23-19-35-25(15-26-17-32-5-10-41(26,38)39)13-22-11-21(12-27(29(22)35)30(23)37)18-34-6-8-40-9-7-34/h1-4,11-13,19,26,32H,5-10,14-18H2,(H,33,36)
• InChIKey: ZYHNNHHSLFSASV-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide (CID 139979545) is N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide is O=C(Cc1cn2c(CC3CNCCS3(=O)=O)cc3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

The InChIKey is ZYHNNHHSLFSASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c31-24-3-1-20(2-4-24)16-33-28(36)14-23-19-35-25(15-26-17-32-5-10-41(26,38)39)13-22-11-21(12-27(29(22)35)30(23)37)18-34-6-8-40-9-7-34/h1-4,11-13,19,26,32H,5-10,14-18H2,(H,33,36).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide has a molecular weight of 597.14 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide is sourced from PubChem (CID 139979545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).