(E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C15H18N4O4S — CID 117054958

IUPAC(E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCN(S(=O)(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C15H18N4O4S/c20-15(5-4-13-3-1-10-23-13)18-6-2-7-19(9-8-18)24(21,22)14-11-16-12-17-14/h1,3-5,10-12H,2,6-9H2,(H,16,17)/b5-4+
InChIKeyHDRJQVYWFDWHIY-SNAWJCMRSA-N
MW350.40 g/mol
LogP0.94
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 117054958) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID117054958
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name(E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCN(S(=O)(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C15H18N4O4S/c20-15(5-4-13-3-1-10-23-13)18-6-2-7-19(9-8-18)24(21,22)14-11-16-12-17-14/h1,3-5,10-12H,2,6-9H2,(H,16,17)/b5-4+
InChIKeyHDRJQVYWFDWHIY-SNAWJCMRSA-N
XLogP0.94
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17485902
(E)-3-(furan-2-yl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054997
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215258
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
3-(furan-2-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 4780868
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 6215093
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone
CID 129417279
(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26680823

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 117054958) is (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CCCN(S(=O)(=O)c2cnc[nH]2)CC1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is HDRJQVYWFDWHIY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18N4O4S/c20-15(5-4-13-3-1-10-23-13)18-6-2-7-19(9-8-18)24(21,22)14-11-16-12-17-14/h1,3-5,10-12H,2,6-9H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 350.40 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117054958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).