(E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C20H25N5O4S2 — CID 6255073

IUPAC(E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C20H25N5O4S2/c26-19(23-20(30)22-8-1-10-24-11-9-21-16-24)7-4-17-2-5-18(6-3-17)31(27,28)25-12-14-29-15-13-25/h2-7,9,11,16H,1,8,10,12-15H2,(H2,22,23,26,30)/b7-4+
InChIKeyZGXQOUMVCAFWMP-QPJJXVBHSA-N
MW463.59 g/mol
LogP1.00
Rot. Bonds8

About (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 6255073) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID6255073
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC Name(E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C20H25N5O4S2/c26-19(23-20(30)22-8-1-10-24-11-9-21-16-24)7-4-17-2-5-18(6-3-17)31(27,28)25-12-14-29-15-13-25/h2-7,9,11,16H,1,8,10,12-15H2,(H2,22,23,26,30)/b7-4+
InChIKeyZGXQOUMVCAFWMP-QPJJXVBHSA-N
XLogP1.00
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6493524
4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-N-[3-(1-imidazolyl)propyl]benzamide
CID 3959870
(E)-N-(3-imidazol-1-ylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 5811052
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-tosyl-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005797
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005798
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(phenylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005844
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(mesitylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005868
N-(3-imidazol-1-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 16196759
2-[Ethyl-(toluene-4-sulfonyl)-amino]-N-(3-imidazol-1-yl-propyl)-acetamide
CID 6493535
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6219265
N-(3-imidazol-1-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 3669062
(E)-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 56411778

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 6255073) is (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NCCCn1ccnc1.
What is the InChIKey of (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is ZGXQOUMVCAFWMP-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c26-19(23-20(30)22-8-1-10-24-11-9-21-16-24)7-4-17-2-5-18(6-3-17)31(27,28)25-12-14-29-15-13-25/h2-7,9,11,16H,1,8,10,12-15H2,(H2,22,23,26,30)/b7-4+.
What are the key properties of (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 463.59 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6255073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).