8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C24H28ClN5O6S — CID 11519625

IUPAC8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCC(=O)N(CCN1CCOCC1)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2
InChIInChI=1S/C24H28ClN5O6S/c1-14-9-16(23(32)28-24(26)27)11-20-21(14)36-22-17(13-37(20,33)34)10-18(12-19(22)25)30(15(2)31)4-3-29-5-7-35-8-6-29/h9-12H,3-8,13H2,1-2H3,(H4,26,27,28,32)
InChIKeyXXFPMCSNRKWEEV-UHFFFAOYSA-N
MW550.04 g/mol
LogP1.83
Rot. Bonds5

About 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11519625) has the molecular formula C24H28ClN5O6S and a molecular weight of 550.04 g/mol. Its IUPAC name is 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11519625
Molecular FormulaC24H28ClN5O6S
Molecular Weight550.04 g/mol
Exact Mass549.14
IUPAC Name8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCC(=O)N(CCN1CCOCC1)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2
InChIInChI=1S/C24H28ClN5O6S/c1-14-9-16(23(32)28-24(26)27)11-20-21(14)36-22-17(13-37(20,33)34)10-18(12-19(22)25)30(15(2)31)4-3-29-5-7-35-8-6-29/h9-12H,3-8,13H2,1-2H3,(H4,26,27,28,32)
InChIKeyXXFPMCSNRKWEEV-UHFFFAOYSA-N
XLogP1.83
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.04
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 146033216
10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11720680
methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728454
sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 23692980
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997461
3-(N-acetyl-3-chloroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113127193
N-(3,5-dichlorophenyl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113134062
4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
CID 22076628
N-carbamoyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 144630529
3-chloro-N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]benzamide
CID 168865803
2-(N-acetyl-3-chloroanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113171303
N-(3-chloro-4-fluorophenyl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113128120

Frequently Asked Questions

What is the IUPAC name of 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11519625) is 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is CC(=O)N(CCN1CCOCC1)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2.
What is the InChIKey of 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is XXFPMCSNRKWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O6S/c1-14-9-16(23(32)28-24(26)27)11-20-21(14)36-22-17(13-37(20,33)34)10-18(12-19(22)25)30(15(2)31)4-3-29-5-7-35-8-6-29/h9-12H,3-8,13H2,1-2H3,(H4,26,27,28,32).
What are the key properties of 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 550.04 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11519625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).