[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone

C21H23N3O2S — CID 120749146

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)C2CSCN2C(=O)c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O2S/c22-18-12-23(11-17(18)15-7-3-1-4-8-15)21(26)19-13-27-14-24(19)20(25)16-9-5-2-6-10-16/h1-10,17-19H,11-14,22H2/t17-,18+,19?/m0/s1
InChIKeyKVDTWNUNSIUGNC-PAMZHZACSA-N
MW381.50 g/mol
LogP2.15
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone (PubChem CID 120749146) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone
PubChem CID120749146
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)C2CSCN2C(=O)c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O2S/c22-18-12-23(11-17(18)15-7-3-1-4-8-15)21(26)19-13-27-14-24(19)20(25)16-9-5-2-6-10-16/h1-10,17-19H,11-14,22H2/t17-,18+,19?/m0/s1
InChIKeyKVDTWNUNSIUGNC-PAMZHZACSA-N
XLogP2.15
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one
CID 120749510
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
1-(3-benzoyl-1,3-thiazolidine-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251290
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
[4-(benzenesulfonyl)piperazin-1-yl]-[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]methanone
CID 55941492
4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486
6-(3-benzoyl-1,3-thiazolidine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174920
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
3-[4-(thiomorpholine-4-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 120549774
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone (CID 120749146) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone is N[C@@H]1CN(C(=O)C2CSCN2C(=O)c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone?
The InChIKey is KVDTWNUNSIUGNC-PAMZHZACSA-N. The full InChI is InChI=1S/C21H23N3O2S/c22-18-12-23(11-17(18)15-7-3-1-4-8-15)21(26)19-13-27-14-24(19)20(25)16-9-5-2-6-10-16/h1-10,17-19H,11-14,22H2/t17-,18+,19?/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone has a molecular weight of 381.50 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone is sourced from PubChem (CID 120749146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).