N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

C32H35N5O4S — CID 10745895

IUPACN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(SC)n4C)c2C)cc1
InChIInChI=1S/C32H35N5O4S/c1-20-10-16-25(21(2)24(20)19-41-27-9-7-8-26-30(27)35-32(42-6)37(26)5)36(4)29(39)18-34-28(38)17-13-22-11-14-23(15-12-22)31(40)33-3/h7-17H,18-19H2,1-6H3,(H,33,40)(H,34,38)/b17-13+
InChIKeyMMPHSTMNPUNBCB-GHRIWEEISA-N
MW585.73 g/mol
LogP4.64
Rot. Bonds10

About N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (PubChem CID 10745895) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
PubChem CID10745895
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(SC)n4C)c2C)cc1
InChIInChI=1S/C32H35N5O4S/c1-20-10-16-25(21(2)24(20)19-41-27-9-7-8-26-30(27)35-32(42-6)37(26)5)36(4)29(39)18-34-28(38)17-13-22-11-14-23(15-12-22)31(40)33-3/h7-17H,18-19H2,1-6H3,(H,33,40)(H,34,38)/b17-13+
InChIKeyMMPHSTMNPUNBCB-GHRIWEEISA-N
XLogP4.64
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (CID 10745895) is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(SC)n4C)c2C)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
The InChIKey is MMPHSTMNPUNBCB-GHRIWEEISA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-20-10-16-25(21(2)24(20)19-41-27-9-7-8-26-30(27)35-32(42-6)37(26)5)36(4)29(39)18-34-28(38)17-13-22-11-14-23(15-12-22)31(40)33-3/h7-17H,18-19H2,1-6H3,(H,33,40)(H,34,38)/b17-13+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide has a molecular weight of 585.73 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(1-methyl-2-methylsulfanylbenzimidazol-4-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is sourced from PubChem (CID 10745895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).