N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide

C30H43N3O4S — CID 142242214

IUPACN-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCCCC1CCC=S1(=O)CC(NC(=O)c1ccccc1)C(=O)NCC(O)CNCc1cccc(CC)c1
InChIInChI=1S/C30H43N3O4S/c1-3-5-15-27-16-10-17-38(27,37)22-28(33-29(35)25-13-7-6-8-14-25)30(36)32-21-26(34)20-31-19-24-12-9-11-23(4-2)18-24/h6-9,11-14,17-18,26-28,31,34H,3-5,10,15-16,19-22H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyGGXAMGAIZWPVDR-UHFFFAOYSA-N
MW541.76 g/mol
LogP3.05
Rot. Bonds15

About N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide

N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 142242214) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID142242214
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC NameN-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCCCC1CCC=S1(=O)CC(NC(=O)c1ccccc1)C(=O)NCC(O)CNCc1cccc(CC)c1
InChIInChI=1S/C30H43N3O4S/c1-3-5-15-27-16-10-17-38(27,37)22-28(33-29(35)25-13-7-6-8-14-25)30(36)32-21-26(34)20-31-19-24-12-9-11-23(4-2)18-24/h6-9,11-14,17-18,26-28,31,34H,3-5,10,15-16,19-22H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyGGXAMGAIZWPVDR-UHFFFAOYSA-N
XLogP3.05
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-3-phenylbenzamide
CID 70881613
N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
CID 142191748
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
1-[(3-ethylphenyl)methylamino]butan-2-ol
CID 142241799
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide
CID 142241779
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide
CID 142242238
N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide
CID 142242234
N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide
CID 147698647
1-(benzylamino)decan-2-ol
CID 42614665
1-(benzylamino)octan-2-ol
CID 71341698
(2S)-1-(benzylamino)dodecan-2-ol
CID 98082078

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide (CID 142242214) is N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide is CCCCC1CCC=S1(=O)CC(NC(=O)c1ccccc1)C(=O)NCC(O)CNCc1cccc(CC)c1.
What is the InChIKey of N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is GGXAMGAIZWPVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-3-5-15-27-16-10-17-38(27,37)22-28(33-29(35)25-13-7-6-8-14-25)30(36)32-21-26(34)20-31-19-24-12-9-11-23(4-2)18-24/h6-9,11-14,17-18,26-28,31,34H,3-5,10,15-16,19-22H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide?
N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 541.76 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-butyl-1-oxo-3,4-dihydro-2H-thiophen-1-yl)-1-[[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 142242214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).