3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide

C22H26N4O5S — CID 17232883

IUPAC3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)c1
InChIInChI=1S/C22H26N4O5S/c1-3-14(2)31-17-7-4-6-15(10-17)20(28)23-22(32)25-24-21(29)16-11-19(27)26(12-16)13-18-8-5-9-30-18/h4-10,14,16H,3,11-13H2,1-2H3,(H,24,29)(H2,23,25,28,32)
InChIKeyBLLBOUODOFXCLR-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.14
Rot. Bonds7

About 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide

3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (PubChem CID 17232883) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
PubChem CID17232883
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)c1
InChIInChI=1S/C22H26N4O5S/c1-3-14(2)31-17-7-4-6-15(10-17)20(28)23-22(32)25-24-21(29)16-11-19(27)26(12-16)13-18-8-5-9-30-18/h4-10,14,16H,3,11-13H2,1-2H3,(H,24,29)(H2,23,25,28,32)
InChIKeyBLLBOUODOFXCLR-UHFFFAOYSA-N
XLogP2.14
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]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

N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17232838
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]acetamide
CID 17232816
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]propanamide
CID 17232783
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide
CID 17232788
2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232832
1-(furan-2-ylmethyl)-5-oxo-N'-(2-phenoxypropanoyl)pyrrolidine-3-carbohydrazide
CID 17232666
3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17232871
2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232875
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 43877465
N'-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232608
N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232744

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (CID 17232883) is 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The InChIKey is BLLBOUODOFXCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-3-14(2)31-17-7-4-6-15(10-17)20(28)23-22(32)25-24-21(29)16-11-19(27)26(12-16)13-18-8-5-9-30-18/h4-10,14,16H,3,11-13H2,1-2H3,(H,24,29)(H2,23,25,28,32).
What are the key properties of 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide has a molecular weight of 458.54 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17232883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).