[5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate

C27H33N3O4S2 — CID 19057157

IUPAC[5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
SMILESO=C(NC1CCCCCCC1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C27H33N3O4S2/c31-25(20-9-5-4-6-10-20)29-23(26(32)28-21-11-7-2-1-3-8-12-21)19-22-13-14-24(34-22)36-27(35)30-15-17-33-18-16-30/h4-6,9-10,13-14,19,21H,1-3,7-8,11-12,15-18H2,(H,28,32)(H,29,31)/b23-19-
InChIKeyHHEFGRNXHOVRNJ-NMWGTECJSA-N
MW527.71 g/mol
LogP4.99
Rot. Bonds6

About [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate

[5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (PubChem CID 19057157) has the molecular formula C27H33N3O4S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
PubChem CID19057157
Molecular FormulaC27H33N3O4S2
Molecular Weight527.71 g/mol
Exact Mass527.19
IUPAC Name[5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
SMILESO=C(NC1CCCCCCC1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C27H33N3O4S2/c31-25(20-9-5-4-6-10-20)29-23(26(32)28-21-11-7-2-1-3-8-12-21)19-22-13-14-24(34-22)36-27(35)30-15-17-33-18-16-30/h4-6,9-10,13-14,19,21H,1-3,7-8,11-12,15-18H2,(H,28,32)(H,29,31)/b23-19-
InChIKeyHHEFGRNXHOVRNJ-NMWGTECJSA-N
XLogP4.99
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 19057147
[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 124656548
[5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 19057159
N-[(Z)-3-(cyclopentylamino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 45035895
N-[(Z)-3-(cyclopropylamino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2176470
N-[(Z)-1-(5-iodofuran-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19057172
N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1106740
4-chloro-N-[(Z)-3-(cyclohexylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5437782
N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450
N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2327202
N-[(2Z,4Z)-1-(cyclohexylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2232702
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1-pyridin-2-ylpiperidin-4-yl)amino]prop-1-en-2-yl]benzamide
CID 86942402

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The IUPAC name of [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (CID 19057157) is [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.
What is the SMILES notation for [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The canonical SMILES for [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is O=C(NC1CCCCCCC1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1.
What is the InChIKey of [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The InChIKey is HHEFGRNXHOVRNJ-NMWGTECJSA-N. The full InChI is InChI=1S/C27H33N3O4S2/c31-25(20-9-5-4-6-10-20)29-23(26(32)28-21-11-7-2-1-3-8-12-21)19-22-13-14-24(34-22)36-27(35)30-15-17-33-18-16-30/h4-6,9-10,13-14,19,21H,1-3,7-8,11-12,15-18H2,(H,28,32)(H,29,31)/b23-19-.
What are the key properties of [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
[5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate has a molecular weight of 527.71 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is sourced from PubChem (CID 19057157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).