N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C21H21ClN4O3S — CID 24614270

About N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24614270) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 24614270
• Molecular Formula: C21H21ClN4O3S
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.10
• IUPAC Name: N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C21H21ClN4O3S/c1-12-16-20(24-15-6-3-7-26(15)21(16)28)30-18(12)19(27)23-14-5-2-4-13(22)17(14)25-8-10-29-11-9-25/h2,4-5H,3,6-11H2,1H3,(H,23,27)
• InChIKey: FLOMRHZCOATHOQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 24614270) is N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is FLOMRHZCOATHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-12-16-20(24-15-6-3-7-26(15)21(16)28)30-18(12)19(27)23-14-5-2-4-13(22)17(14)25-8-10-29-11-9-25/h2,4-5H,3,6-11H2,1H3,(H,23,27).

What are the key properties of N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24614270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).