N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide

C16H21N3O2S — CID 56826197

IUPACN-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide
SMILESO=C1CC(NC(=O)N2CCSCC2)CN1Cc1ccccc1
InChIInChI=1S/C16H21N3O2S/c20-15-10-14(17-16(21)18-6-8-22-9-7-18)12-19(15)11-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,21)
InChIKeyAWYXFOWYHOZLOD-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.55
Rot. Bonds3

About N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide

N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide (PubChem CID 56826197) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide
PubChem CID56826197
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide
SMILESO=C1CC(NC(=O)N2CCSCC2)CN1Cc1ccccc1
InChIInChI=1S/C16H21N3O2S/c20-15-10-14(17-16(21)18-6-8-22-9-7-18)12-19(15)11-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,21)
InChIKeyAWYXFOWYHOZLOD-UHFFFAOYSA-N
XLogP1.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-(1-benzyl-5-oxopyrrolidin-3-yl)piperazine-1-carboxamide
CID 108876487
ethyl 1-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoyl]piperidine-4-carboxylate
CID 108876410
N-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108876723
1-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-3-(1-methylpiperidin-4-yl)urea
CID 95598501
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea
CID 108876426
N-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetamide
CID 108876378
N-(1-benzyl-5-oxopyrrolidin-3-yl)-2-ethylpiperidine-1-carboxamide
CID 108876535
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2-bromophenyl)urea
CID 108876636
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea
CID 108876718
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2,6-difluorophenyl)urea
CID 108876524
2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetic acid
CID 108876522
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1,1-dipropylurea
CID 108876584

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide?
The IUPAC name of N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide (CID 56826197) is N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide.
What is the SMILES notation for N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide?
The canonical SMILES for N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide is O=C1CC(NC(=O)N2CCSCC2)CN1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide?
The InChIKey is AWYXFOWYHOZLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c20-15-10-14(17-16(21)18-6-8-22-9-7-18)12-19(15)11-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,21).
What are the key properties of N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide?
N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 56826197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).