N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide

C23H28N4O5S — CID 17232838

IUPACN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1
InChIInChI=1S/C23H28N4O5S/c1-15(2)9-11-32-18-7-5-16(6-8-18)21(29)24-23(33)26-25-22(30)17-12-20(28)27(13-17)14-19-4-3-10-31-19/h3-8,10,15,17H,9,11-14H2,1-2H3,(H,25,30)(H2,24,26,29,33)
InChIKeyVLFAZYHKOWVMOK-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.39
Rot. Bonds8

About N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide

N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17232838) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17232838
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC NameN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1
InChIInChI=1S/C23H28N4O5S/c1-15(2)9-11-32-18-7-5-16(6-8-18)21(29)24-23(33)26-25-22(30)17-12-20(28)27(13-17)14-19-4-3-10-31-19/h3-8,10,15,17H,9,11-14H2,1-2H3,(H,25,30)(H2,24,26,29,33)
InChIKeyVLFAZYHKOWVMOK-UHFFFAOYSA-N
XLogP2.39
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.39
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'}

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Related Compounds

3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232883
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]furan-2-carboxamide
CID 17232788
2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232832
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]propanamide
CID 17232783
2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
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
1-(furan-2-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43011936
1-(furan-2-ylmethyl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55887280
1-(furan-2-ylmethyl)-5-oxo-N'-(2-phenoxypropanoyl)pyrrolidine-3-carbohydrazide
CID 17232666

Frequently Asked Questions

What is the IUPAC name of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17232838) is N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1.
What is the InChIKey of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is VLFAZYHKOWVMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-15(2)9-11-32-18-7-5-16(6-8-18)21(29)24-23(33)26-25-22(30)17-12-20(28)27(13-17)14-19-4-3-10-31-19/h3-8,10,15,17H,9,11-14H2,1-2H3,(H,25,30)(H2,24,26,29,33).
What are the key properties of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 472.57 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17232838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).