3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

C22H23N3O3S — CID 45196458

IUPAC3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
SMILESO=C(CCC1(Cc2ccsc2)CCC(=O)N1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C22H23N3O3S/c26-20(23-14-18-12-19(28-25-18)17-4-2-1-3-5-17)6-9-22(10-7-21(27)24-22)13-16-8-11-29-15-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,23,26)(H,24,27)
InChIKeyWAXQEKUDBDPSRP-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.69
Rot. Bonds8

About 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide (PubChem CID 45196458) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
PubChem CID45196458
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
SMILESO=C(CCC1(Cc2ccsc2)CCC(=O)N1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C22H23N3O3S/c26-20(23-14-18-12-19(28-25-18)17-4-2-1-3-5-17)6-9-22(10-7-21(27)24-22)13-16-8-11-29-15-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,23,26)(H,24,27)
InChIKeyWAXQEKUDBDPSRP-UHFFFAOYSA-N
XLogP3.69
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide?
The IUPAC name of 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide (CID 45196458) is 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide is O=C(CCC1(Cc2ccsc2)CCC(=O)N1)NCc1cc(-c2ccccc2)on1.
What is the InChIKey of 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide?
The InChIKey is WAXQEKUDBDPSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-20(23-14-18-12-19(28-25-18)17-4-2-1-3-5-17)6-9-22(10-7-21(27)24-22)13-16-8-11-29-15-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,23,26)(H,24,27).
What are the key properties of 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide?
3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide has a molecular weight of 409.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide is sourced from PubChem (CID 45196458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).