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

C27H34Cl2N4OS — CID 44533521

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1cccc(NC(=S)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N4OS/c1-20-6-5-7-23(18-20)32-27(35)31-22-12-16-33(17-13-22)15-4-2-3-14-30-26(34)11-9-21-8-10-24(28)25(29)19-21/h5-11,18-19,22H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeyLUWVLEVYDYFCCT-PKNBQFBNSA-N
MW533.57 g/mol
LogP6.05
Rot. Bonds10

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533521) has the molecular formula C27H34Cl2N4OS and a molecular weight of 533.57 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533521
Molecular FormulaC27H34Cl2N4OS
Molecular Weight533.57 g/mol
Exact Mass532.18
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1cccc(NC(=S)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N4OS/c1-20-6-5-7-23(18-20)32-27(35)31-22-12-16-33(17-13-22)15-4-2-3-14-30-26(34)11-9-21-8-10-24(28)25(29)19-21/h5-11,18-19,22H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeyLUWVLEVYDYFCCT-PKNBQFBNSA-N
XLogP6.05
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.05
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-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533521) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide is Cc1cccc(NC(=S)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is LUWVLEVYDYFCCT-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H34Cl2N4OS/c1-20-6-5-7-23(18-20)32-27(35)31-22-12-16-33(17-13-22)15-4-2-3-14-30-26(34)11-9-21-8-10-24(28)25(29)19-21/h5-11,18-19,22H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 533.57 g/mol, XLogP of 6.05, 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-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).