(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide

C26H25Cl2N3O2S — CID 26020572

IUPAC(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESC[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C26H25Cl2N3O2S/c1-17-4-2-3-15-31(17)20-8-6-19(7-9-20)29-26(34)30-25(32)14-11-21-10-13-24(33-21)22-12-5-18(27)16-23(22)28/h5-14,16-17H,2-4,15H2,1H3,(H2,29,30,32,34)/b14-11+/t17-/m0/s1
InChIKeyRXGIQFBNPOUIEP-WKOYGUFESA-N
MW514.48 g/mol
LogP7.16
Rot. Bonds5

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 26020572) has the molecular formula C26H25Cl2N3O2S and a molecular weight of 514.48 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID26020572
Molecular FormulaC26H25Cl2N3O2S
Molecular Weight514.48 g/mol
Exact Mass513.10
IUPAC Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESC[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C26H25Cl2N3O2S/c1-17-4-2-3-15-31(17)20-8-6-19(7-9-20)29-26(34)30-25(32)14-11-21-10-13-24(33-21)22-12-5-18(27)16-23(22)28/h5-14,16-17H,2-4,15H2,1H3,(H2,29,30,32,34)/b14-11+/t17-/m0/s1
InChIKeyRXGIQFBNPOUIEP-WKOYGUFESA-N
XLogP7.16
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 57.16
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)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020570
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 51619043
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(2-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 17111995
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
CID 26019650
2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17315074
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]prop-2-enamide
CID 17113950
(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317402
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317728
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915
(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317204
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide (CID 26020572) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide is C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1.
What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is RXGIQFBNPOUIEP-WKOYGUFESA-N. The full InChI is InChI=1S/C26H25Cl2N3O2S/c1-17-4-2-3-15-31(17)20-8-6-19(7-9-20)29-26(34)30-25(32)14-11-21-10-13-24(33-21)22-12-5-18(27)16-23(22)28/h5-14,16-17H,2-4,15H2,1H3,(H2,29,30,32,34)/b14-11+/t17-/m0/s1.
What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 514.48 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 26020572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).