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

C26H26ClN3O2S — CID 26020570

IUPAC(E)-3-[5-(4-chlorophenyl)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)cc3)o2)cc1
InChIInChI=1S/C26H26ClN3O2S/c1-18-4-2-3-17-30(18)22-11-9-21(10-12-22)28-26(33)29-25(31)16-14-23-13-15-24(32-23)19-5-7-20(27)8-6-19/h5-16,18H,2-4,17H2,1H3,(H2,28,29,31,33)/b16-14+/t18-/m0/s1
InChIKeySFZBCOJZOXRGOM-ZWFBASDOSA-N
MW480.03 g/mol
LogP6.51
Rot. Bonds5

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 26020570) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID26020570
Molecular FormulaC26H26ClN3O2S
Molecular Weight480.03 g/mol
Exact Mass479.14
IUPAC Name(E)-3-[5-(4-chlorophenyl)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)cc3)o2)cc1
InChIInChI=1S/C26H26ClN3O2S/c1-18-4-2-3-17-30(18)22-11-9-21(10-12-22)28-26(33)29-25(31)16-14-23-13-15-24(32-23)19-5-7-20(27)8-6-19/h5-16,18H,2-4,17H2,1H3,(H2,28,29,31,33)/b16-14+/t18-/m0/s1
InChIKeySFZBCOJZOXRGOM-ZWFBASDOSA-N
XLogP6.51
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 56.51
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-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 51619043
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020572
(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
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317979
2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
CID 26012819
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
CID 40922060

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide (CID 26020570) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)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)cc3)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is SFZBCOJZOXRGOM-ZWFBASDOSA-N. The full InChI is InChI=1S/C26H26ClN3O2S/c1-18-4-2-3-17-30(18)22-11-9-21(10-12-22)28-26(33)29-25(31)16-14-23-13-15-24(32-23)19-5-7-20(27)8-6-19/h5-16,18H,2-4,17H2,1H3,(H2,28,29,31,33)/b16-14+/t18-/m0/s1.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 480.03 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 26020570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).