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

C28H27ClF3N5O4S — CID 146033201

IUPAC10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc1CS2(=O)=O
InChIInChI=1S/C28H27ClF3N5O4S/c1-16-10-18(26(38)35-27(33)34)12-23-24(16)41-25-19(15-42(23,39)40)11-21(13-22(25)29)37-8-6-36(7-9-37)14-17-2-4-20(5-3-17)28(30,31)32/h2-5,10-13H,6-9,14-15H2,1H3,(H4,33,34,35,38)
InChIKeyDDHWGMACMKLEIQ-UHFFFAOYSA-N
MW622.07 g/mol
LogP4.48
Rot. Bonds4

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

10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 146033201) has the molecular formula C28H27ClF3N5O4S and a molecular weight of 622.07 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID146033201
Molecular FormulaC28H27ClF3N5O4S
Molecular Weight622.07 g/mol
Exact Mass621.14
IUPAC Name10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc1CS2(=O)=O
InChIInChI=1S/C28H27ClF3N5O4S/c1-16-10-18(26(38)35-27(33)34)12-23-24(16)41-25-19(15-42(23,39)40)11-21(13-22(25)29)37-8-6-36(7-9-37)14-17-2-4-20(5-3-17)28(30,31)32/h2-5,10-13H,6-9,14-15H2,1H3,(H4,33,34,35,38)
InChIKeyDDHWGMACMKLEIQ-UHFFFAOYSA-N
XLogP4.48
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.07
LogP ≤ 54.48
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)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 146033201) is 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is DDHWGMACMKLEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4S/c1-16-10-18(26(38)35-27(33)34)12-23-24(16)41-25-19(15-42(23,39)40)11-21(13-22(25)29)37-8-6-36(7-9-37)14-17-2-4-20(5-3-17)28(30,31)32/h2-5,10-13H,6-9,14-15H2,1H3,(H4,33,34,35,38).
What are the key properties of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 622.07 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 146033201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).