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

C29H28ClF3N6O5S — CID 146033224

IUPAC10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc1CS2(=O)=O
InChIInChI=1S/C29H28ClF3N6O5S/c1-16-9-17(27(41)37-28(34)35)11-23-25(16)44-26-18(15-45(23,42)43)10-20(13-22(26)30)36-24(40)14-38-5-7-39(8-6-38)21-4-2-3-19(12-21)29(31,32)33/h2-4,9-13H,5-8,14-15H2,1H3,(H,36,40)(H4,34,35,37,41)
InChIKeyCGLUDNXAHDIWRC-UHFFFAOYSA-N
MW665.09 g/mol
LogP3.92
Rot. Bonds5

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

10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 146033224) has the molecular formula C29H28ClF3N6O5S and a molecular weight of 665.09 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID146033224
Molecular FormulaC29H28ClF3N6O5S
Molecular Weight665.09 g/mol
Exact Mass664.15
IUPAC Name10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc1CS2(=O)=O
InChIInChI=1S/C29H28ClF3N6O5S/c1-16-9-17(27(41)37-28(34)35)11-23-25(16)44-26-18(15-45(23,42)43)10-20(13-22(26)30)36-24(40)14-38-5-7-39(8-6-38)21-4-2-3-19(12-21)29(31,32)33/h2-4,9-13H,5-8,14-15H2,1H3,(H,36,40)(H4,34,35,37,41)
InChIKeyCGLUDNXAHDIWRC-UHFFFAOYSA-N
XLogP3.92
TPSA160.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.09
LogP ≤ 53.92
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 146033224) is 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is CGLUDNXAHDIWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N6O5S/c1-16-9-17(27(41)37-28(34)35)11-23-25(16)44-26-18(15-45(23,42)43)10-20(13-22(26)30)36-24(40)14-38-5-7-39(8-6-38)21-4-2-3-19(12-21)29(31,32)33/h2-4,9-13H,5-8,14-15H2,1H3,(H,36,40)(H4,34,35,37,41).
What are the key properties of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 665.09 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 146033224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).