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

C27H33Cl3N4OS — CID 44529340

IUPAC(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCc1ccc(NC(=S)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C27H33Cl3N4OS/c1-19-5-8-22(18-24(19)29)33-27(36)32-21-11-15-34(16-12-21)14-4-2-3-13-31-26(35)10-7-20-6-9-23(28)25(30)17-20/h5-10,17-18,21H,2-4,11-16H2,1H3,(H,31,35)(H2,32,33,36)/b10-7+
InChIKeyPLJBOZBYVZREMX-JXMROGBWSA-N
MW568.01 g/mol
LogP6.71
Rot. Bonds10

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

(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529340) has the molecular formula C27H33Cl3N4OS and a molecular weight of 568.01 g/mol. Its IUPAC name is (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529340
Molecular FormulaC27H33Cl3N4OS
Molecular Weight568.01 g/mol
Exact Mass566.14
IUPAC Name(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCc1ccc(NC(=S)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C27H33Cl3N4OS/c1-19-5-8-22(18-24(19)29)33-27(36)32-21-11-15-34(16-12-21)14-4-2-3-13-31-26(35)10-7-20-6-9-23(28)25(30)17-20/h5-10,17-18,21H,2-4,11-16H2,1H3,(H,31,35)(H2,32,33,36)/b10-7+
InChIKeyPLJBOZBYVZREMX-JXMROGBWSA-N
XLogP6.71
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.01
LogP ≤ 56.71
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)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529340) is (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is Cc1ccc(NC(=S)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1Cl.
What is the InChIKey of (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is PLJBOZBYVZREMX-JXMROGBWSA-N. The full InChI is InChI=1S/C27H33Cl3N4OS/c1-19-5-8-22(18-24(19)29)33-27(36)32-21-11-15-34(16-12-21)14-4-2-3-13-31-26(35)10-7-20-6-9-23(28)25(30)17-20/h5-10,17-18,21H,2-4,11-16H2,1H3,(H,31,35)(H2,32,33,36)/b10-7+.
What are the key properties of (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 568.01 g/mol, XLogP of 6.71, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).