(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide

C25H23Cl2N3O2S — CID 17115713

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C25H23Cl2N3O2S/c26-18-14-17(15-19(27)16-18)23-10-8-20(32-23)9-11-24(31)29-25(33)28-21-6-2-3-7-22(21)30-12-4-1-5-13-30/h2-3,6-11,14-16H,1,4-5,12-13H2,(H2,28,29,31,33)/b11-9+
InChIKeySVILGCQKXJXYMX-PKNBQFBNSA-N
MW500.45 g/mol
LogP6.77
Rot. Bonds5

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 17115713) has the molecular formula C25H23Cl2N3O2S and a molecular weight of 500.45 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
PubChem CID17115713
Molecular FormulaC25H23Cl2N3O2S
Molecular Weight500.45 g/mol
Exact Mass499.09
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C25H23Cl2N3O2S/c26-18-14-17(15-19(27)16-18)23-10-8-20(32-23)9-11-24(31)29-25(33)28-21-6-2-3-7-22(21)30-12-4-1-5-13-30/h2-3,6-11,14-16H,1,4-5,12-13H2,(H2,28,29,31,33)/b11-9+
InChIKeySVILGCQKXJXYMX-PKNBQFBNSA-N
XLogP6.77
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315781
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
(E)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315778
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 23099437
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3349871
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 1300388
(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317591
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide (CID 17115713) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1N1CCCCC1.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is SVILGCQKXJXYMX-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2S/c26-18-14-17(15-19(27)16-18)23-10-8-20(32-23)9-11-24(31)29-25(33)28-21-6-2-3-7-22(21)30-12-4-1-5-13-30/h2-3,6-11,14-16H,1,4-5,12-13H2,(H2,28,29,31,33)/b11-9+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 500.45 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17115713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).