(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide

C26H30Cl2F2N4OS — CID 44529339

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=S)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H30Cl2F2N4OS/c27-21-7-4-18(16-22(21)28)5-9-25(35)31-12-2-1-3-13-34-14-10-20(11-15-34)32-26(36)33-24-8-6-19(29)17-23(24)30/h4-9,16-17,20H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+
InChIKeyUUDRCYMFKQUZMC-WEVVVXLNSA-N
MW555.52 g/mol
LogP6.02
Rot. Bonds10

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529339) has the molecular formula C26H30Cl2F2N4OS and a molecular weight of 555.52 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529339
Molecular FormulaC26H30Cl2F2N4OS
Molecular Weight555.52 g/mol
Exact Mass554.15
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=S)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H30Cl2F2N4OS/c27-21-7-4-18(16-22(21)28)5-9-25(35)31-12-2-1-3-13-34-14-10-20(11-15-34)32-26(36)33-24-8-6-19(29)17-23(24)30/h4-9,16-17,20H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+
InChIKeyUUDRCYMFKQUZMC-WEVVVXLNSA-N
XLogP6.02
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529339) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=S)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is UUDRCYMFKQUZMC-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H30Cl2F2N4OS/c27-21-7-4-18(16-22(21)28)5-9-25(35)31-12-2-1-3-13-34-14-10-20(11-15-34)32-26(36)33-24-8-6-19(29)17-23(24)30/h4-9,16-17,20H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 555.52 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).