1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one

C18H25N3O2S — CID 120749510

IUPAC1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1CSCC1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H25N3O2S/c1-2-6-17(22)21-12-24-11-16(21)18(23)20-9-14(15(19)10-20)13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12,19H2,1H3/t14-,15+,16?/m0/s1
InChIKeyRDYJBULHBOYEHR-QMRHZFGWSA-N
MW347.48 g/mol
LogP1.64
Rot. Bonds4

About 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 120749510) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID120749510
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1CSCC1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H25N3O2S/c1-2-6-17(22)21-12-24-11-16(21)18(23)20-9-14(15(19)10-20)13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12,19H2,1H3/t14-,15+,16?/m0/s1
InChIKeyRDYJBULHBOYEHR-QMRHZFGWSA-N
XLogP1.64
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one with MolForge

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone
CID 120749146
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 120744650
1-(3-amino-4-phenylpiperidin-1-yl)butan-1-one
CID 165440593
1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylic acid
CID 119166620
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one (CID 120749510) is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one is CCCC(=O)N1CSCC1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is RDYJBULHBOYEHR-QMRHZFGWSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-6-17(22)21-12-24-11-16(21)18(23)20-9-14(15(19)10-20)13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12,19H2,1H3/t14-,15+,16?/m0/s1.
What are the key properties of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one?
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 347.48 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 120749510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).