(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

C22H26N4O4S2 — CID 17116375

IUPAC(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C22H26N4O4S2/c1-30-20-10-3-17(4-11-20)5-12-21(27)24-22(31)23-18-6-8-19(9-7-18)25-13-15-26(16-14-25)32(2,28)29/h3-12H,13-16H2,1-2H3,(H2,23,24,27,31)/b12-5+
InChIKeyWNFGTDCOZXKODF-LFYBBSHMSA-N
MW474.61 g/mol
LogP2.30
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17116375) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17116375
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C22H26N4O4S2/c1-30-20-10-3-17(4-11-20)5-12-21(27)24-22(31)23-18-6-8-19(9-7-18)25-13-15-26(16-14-25)32(2,28)29/h3-12H,13-16H2,1-2H3,(H2,23,24,27,31)/b12-5+
InChIKeyWNFGTDCOZXKODF-LFYBBSHMSA-N
XLogP2.30
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3711977
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3468232
(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17116358
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3881704
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4544860
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 1397280
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21170068
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425
(E)-3-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 17227407

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (CID 17116375) is (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is WNFGTDCOZXKODF-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-30-20-10-3-17(4-11-20)5-12-21(27)24-22(31)23-18-6-8-19(9-7-18)25-13-15-26(16-14-25)32(2,28)29/h3-12H,13-16H2,1-2H3,(H2,23,24,27,31)/b12-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 474.61 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17116375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).