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

C27H28ClN3O2S — CID 51619043

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCCC[C@@H]4C)cc3)o2)cc1Cl
InChIInChI=1S/C27H28ClN3O2S/c1-18-6-7-20(17-24(18)28)25-14-12-23(33-25)13-15-26(32)30-27(34)29-21-8-10-22(11-9-21)31-16-4-3-5-19(31)2/h6-15,17,19H,3-5,16H2,1-2H3,(H2,29,30,32,34)/b15-13+/t19-/m0/s1
InChIKeyACMZRMCMDSOWFD-LLLGYDHXSA-N
MW494.06 g/mol
LogP6.81
Rot. Bonds5

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 51619043) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID51619043
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCCC[C@@H]4C)cc3)o2)cc1Cl
InChIInChI=1S/C27H28ClN3O2S/c1-18-6-7-20(17-24(18)28)25-14-12-23(33-25)13-15-26(32)30-27(34)29-21-8-10-22(11-9-21)31-16-4-3-5-19(31)2/h6-15,17,19H,3-5,16H2,1-2H3,(H2,29,30,32,34)/b15-13+/t19-/m0/s1
InChIKeyACMZRMCMDSOWFD-LLLGYDHXSA-N
XLogP6.81
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.81
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-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020572
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(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
(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-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880
(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 51617567
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide (CID 51619043) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCCC[C@@H]4C)cc3)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is ACMZRMCMDSOWFD-LLLGYDHXSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-18-6-7-20(17-24(18)28)25-14-12-23(33-25)13-15-26(32)30-27(34)29-21-8-10-22(11-9-21)31-16-4-3-5-19(31)2/h6-15,17,19H,3-5,16H2,1-2H3,(H2,29,30,32,34)/b15-13+/t19-/m0/s1.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 494.06 g/mol, XLogP of 6.81, 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-chloro-4-methylphenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 51619043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).