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

C27H33Cl3N4OS — CID 44529334

IUPAC(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCc1ccc(NC(=S)N2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C27H33Cl3N4OS/c1-20-6-9-22(19-24(20)29)32-27(36)34-15-5-14-33(16-17-34)13-4-2-3-12-31-26(35)11-8-21-7-10-23(28)25(30)18-21/h6-11,18-19H,2-5,12-17H2,1H3,(H,31,35)(H,32,36)/b11-8+
InChIKeyDOHTZLBHSAHUQU-DHZHZOJOSA-N
MW568.01 g/mol
LogP6.66
Rot. Bonds9

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

(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529334) 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)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529334
Molecular FormulaC27H33Cl3N4OS
Molecular Weight568.01 g/mol
Exact Mass566.14
IUPAC Name(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCc1ccc(NC(=S)N2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C27H33Cl3N4OS/c1-20-6-9-22(19-24(20)29)32-27(36)34-15-5-14-33(16-17-34)13-4-2-3-12-31-26(35)11-8-21-7-10-23(28)25(30)18-21/h6-11,18-19H,2-5,12-17H2,1H3,(H,31,35)(H,32,36)/b11-8+
InChIKeyDOHTZLBHSAHUQU-DHZHZOJOSA-N
XLogP6.66
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.01
LogP ≤ 56.66
H-Bond Donors ≤ 52
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'}

Analyze (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529334) is (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is Cc1ccc(NC(=S)N2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1Cl.
What is the InChIKey of (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is DOHTZLBHSAHUQU-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H33Cl3N4OS/c1-20-6-9-22(19-24(20)29)32-27(36)34-15-5-14-33(16-17-34)13-4-2-3-12-31-26(35)11-8-21-7-10-23(28)25(30)18-21/h6-11,18-19H,2-5,12-17H2,1H3,(H,31,35)(H,32,36)/b11-8+.
What are the key properties of (E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 568.01 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 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)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).