2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide

C18H27N3O2S — CID 98763399

IUPAC2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide
SMILESCCN(C(=O)CSCC(N)=O)[C@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C18H27N3O2S/c1-3-21(18(23)13-24-12-17(19)22)16-9-10-20(11-16)14(2)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H2,19,22)/t14-,16+/m1/s1
InChIKeyMAYKNQHNCOHKLY-ZBFHGGJFSA-N
MW349.50 g/mol
LogP1.89
Rot. Bonds8

About 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide

2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 98763399) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide
PubChem CID98763399
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide
SMILESCCN(C(=O)CSCC(N)=O)[C@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C18H27N3O2S/c1-3-21(18(23)13-24-12-17(19)22)16-9-10-20(11-16)14(2)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H2,19,22)/t14-,16+/m1/s1
InChIKeyMAYKNQHNCOHKLY-ZBFHGGJFSA-N
XLogP1.89
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]acetamide
CID 51091141
N-ethyl-2-methoxy-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]acetamide
CID 98753200
(2S)-N-ethyl-2-(2-methylpropoxy)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98728361
N-ethyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 52525533
N-ethyl-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-3-(triazol-1-yl)propanamide
CID 98755640
3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea
CID 98768605
N-ethyl-5-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 95286765
N-ethyl-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-3-sulfamoylbenzamide
CID 98728365
N-ethyl-3-methyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 94811047
4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide
CID 98691639
N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 86874693
1-ethyl-3-(5-methyl-1,2-oxazol-3-yl)-1-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea
CID 96529450

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide (CID 98763399) is 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide is CCN(C(=O)CSCC(N)=O)[C@H]1CCN([C@H](C)c2ccccc2)C1.
What is the InChIKey of 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is MAYKNQHNCOHKLY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-21(18(23)13-24-12-17(19)22)16-9-10-20(11-16)14(2)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H2,19,22)/t14-,16+/m1/s1.
What are the key properties of 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide?
2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 349.50 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 98763399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).