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

C22H26N4O5S — CID 17232832

IUPAC2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C22H26N4O5S/c1-2-3-10-31-18-9-5-4-8-17(18)21(29)23-22(32)25-24-20(28)15-12-19(27)26(13-15)14-16-7-6-11-30-16/h4-9,11,15H,2-3,10,12-14H2,1H3,(H,24,28)(H2,23,25,29,32)
InChIKeyBJUPIYILGWDWHY-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.14
Rot. Bonds8

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

2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (PubChem CID 17232832) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
PubChem CID17232832
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C22H26N4O5S/c1-2-3-10-31-18-9-5-4-8-17(18)21(29)23-22(32)25-24-20(28)15-12-19(27)26(13-15)14-16-7-6-11-30-16/h4-9,11,15H,2-3,10,12-14H2,1H3,(H,24,28)(H2,23,25,29,32)
InChIKeyBJUPIYILGWDWHY-UHFFFAOYSA-N
XLogP2.14
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232875
N'-(2-butoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232688
1-(furan-2-ylmethyl)-5-oxo-N'-(2-pentoxybenzoyl)pyrrolidine-3-carbohydrazide
CID 17232694
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
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17232838
3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17232871
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 43877465
3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232883
1-(furan-2-ylmethyl)-N'-heptanoyl-5-oxopyrrolidine-3-carbohydrazide
CID 54789420
1-(furan-2-ylmethyl)-N'-[2-(2-methoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232632

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (CID 17232832) is 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The InChIKey is BJUPIYILGWDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-2-3-10-31-18-9-5-4-8-17(18)21(29)23-22(32)25-24-20(28)15-12-19(27)26(13-15)14-16-7-6-11-30-16/h4-9,11,15H,2-3,10,12-14H2,1H3,(H,24,28)(H2,23,25,29,32).
What are the key properties of 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
2-butoxy-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, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17232832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).