(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H30N4O6S — CID 117054934

IUPAC(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O6S/c1-16-23-20(15-24(16)2)33(28,29)26-10-6-9-25(11-12-26)21(27)8-7-17-13-18(30-3)22(32-5)19(14-17)31-4/h7-8,13-15H,6,9-12H2,1-5H3/b8-7+
InChIKeyVICDFVNQAOYYFL-BQYQJAHWSA-N
MW478.57 g/mol
LogP1.69
Rot. Bonds7

About (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 117054934) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID117054934
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O6S/c1-16-23-20(15-24(16)2)33(28,29)26-10-6-9-25(11-12-26)21(27)8-7-17-13-18(30-3)22(32-5)19(14-17)31-4/h7-8,13-15H,6,9-12H2,1-5H3/b8-7+
InChIKeyVICDFVNQAOYYFL-BQYQJAHWSA-N
XLogP1.69
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 117054934) is (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is VICDFVNQAOYYFL-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-16-23-20(15-24(16)2)33(28,29)26-10-6-9-25(11-12-26)21(27)8-7-17-13-18(30-3)22(32-5)19(14-17)31-4/h7-8,13-15H,6,9-12H2,1-5H3/b8-7+.
What are the key properties of (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 478.57 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 117054934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).