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

C28H36ClN5O5S — CID 11541627

IUPAC10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N(CCN3CCCCC3)C(=O)C(C)(C)C)cc1CS2(=O)=O
InChIInChI=1S/C28H36ClN5O5S/c1-17-12-18(25(35)32-27(30)31)14-22-23(17)39-24-19(16-40(22,37)38)13-20(15-21(24)29)34(26(36)28(2,3)4)11-10-33-8-6-5-7-9-33/h12-15H,5-11,16H2,1-4H3,(H4,30,31,32,35)
InChIKeyFYDXDCGRVXEINM-UHFFFAOYSA-N
MW590.15 g/mol
LogP4.01
Rot. Bonds5

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

10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11541627) has the molecular formula C28H36ClN5O5S and a molecular weight of 590.15 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11541627
Molecular FormulaC28H36ClN5O5S
Molecular Weight590.15 g/mol
Exact Mass589.21
IUPAC Name10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N(CCN3CCCCC3)C(=O)C(C)(C)C)cc1CS2(=O)=O
InChIInChI=1S/C28H36ClN5O5S/c1-17-12-18(25(35)32-27(30)31)14-22-23(17)39-24-19(16-40(22,37)38)13-20(15-21(24)29)34(26(36)28(2,3)4)11-10-33-8-6-5-7-9-33/h12-15H,5-11,16H2,1-4H3,(H4,30,31,32,35)
InChIKeyFYDXDCGRVXEINM-UHFFFAOYSA-N
XLogP4.01
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.15
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11541627) is 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N(CCN3CCCCC3)C(=O)C(C)(C)C)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is FYDXDCGRVXEINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O5S/c1-17-12-18(25(35)32-27(30)31)14-22-23(17)39-24-19(16-40(22,37)38)13-20(15-21(24)29)34(26(36)28(2,3)4)11-10-33-8-6-5-7-9-33/h12-15H,5-11,16H2,1-4H3,(H4,30,31,32,35).
What are the key properties of 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 590.15 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-8-[2,2-dimethylpropanoyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11541627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).