3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide

C28H30N4O6S — CID 57326208

IUPAC3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C28H30N4O6S/c1-35-23-15-19(16-24(36-2)25(23)37-3)27(34)31-28(39)30-21-6-4-5-20(17-21)29-26(33)18-7-9-22(10-8-18)32-11-13-38-14-12-32/h4-10,15-17H,11-14H2,1-3H3,(H,29,33)(H2,30,31,34,39)
InChIKeyPFMKEDBKQGJNML-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.93
Rot. Bonds8

About 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 57326208) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID57326208
Molecular FormulaC28H30N4O6S
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC Name3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C28H30N4O6S/c1-35-23-15-19(16-24(36-2)25(23)37-3)27(34)31-28(39)30-21-6-4-5-20(17-21)29-26(33)18-7-9-22(10-8-18)32-11-13-38-14-12-32/h4-10,15-17H,11-14H2,1-3H3,(H,29,33)(H2,30,31,34,39)
InChIKeyPFMKEDBKQGJNML-UHFFFAOYSA-N
XLogP3.93
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1421804
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
3,4,5-trimethoxy-N-[[3-[(4-methylbenzoyl)amino]phenyl]carbamoyl]benzamide
CID 58506929
3,4,5-trimethoxy-N-(2-methyl-5-morpholin-4-ylphenyl)benzamide
CID 110362463
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3,4,5-trimethoxybenzamide
CID 5167403
4,6,7-trimethoxy-N-(3-morpholin-4-ylphenyl)-1H-indole-2-carboxamide
CID 55951801
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 17103891
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17318077
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide (CID 57326208) is 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is PFMKEDBKQGJNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-35-23-15-19(16-24(36-2)25(23)37-3)27(34)31-28(39)30-21-6-4-5-20(17-21)29-26(33)18-7-9-22(10-8-18)32-11-13-38-14-12-32/h4-10,15-17H,11-14H2,1-3H3,(H,29,33)(H2,30,31,34,39).
What are the key properties of 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 550.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 57326208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).