[(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone

C23H30N2O4S — CID 22853079

IUPAC[(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCCOC(OCC)[C@@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)C1=Cc2ccccc2C1
InChIInChI=1S/C23H30N2O4S/c1-3-28-23(29-4-2)20-14-30-15-25(20)22(27)19-10-7-11-24(19)21(26)18-12-16-8-5-6-9-17(16)13-18/h5-6,8-9,12,19-20,23H,3-4,7,10-11,13-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyBOKZAYZBHFAKFB-PMACEKPBSA-N
MW430.57 g/mol
LogP2.92
Rot. Bonds7

About [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone

[(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 22853079) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID22853079
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name[(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCCOC(OCC)[C@@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)C1=Cc2ccccc2C1
InChIInChI=1S/C23H30N2O4S/c1-3-28-23(29-4-2)20-14-30-15-25(20)22(27)19-10-7-11-24(19)21(26)18-12-16-8-5-6-9-17(16)13-18/h5-6,8-9,12,19-20,23H,3-4,7,10-11,13-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyBOKZAYZBHFAKFB-PMACEKPBSA-N
XLogP2.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 54381755
[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone
CID 22852963
1-[2-[(4R)-4-[(1S)-1-hydroxypropyl]-1,3-thiazolidine-3-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 70344201
benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate
CID 54540369
ethyl 1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carboxylate
CID 19826983
[(2S)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidin-2-yl]-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]methanone
CID 22852923
1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one
CID 22852946
N-propan-2-yl-1H-indene-2-carboxamide
CID 141124355
benzyl 4-(2-methoxycarbonylpyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556723
1-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 87023568
(2S)-1-(8-methoxy-2H-chromene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365618
[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 97023493

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 22853079) is [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone is CCOC(OCC)[C@@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)C1=Cc2ccccc2C1.
What is the InChIKey of [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is BOKZAYZBHFAKFB-PMACEKPBSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-28-23(29-4-2)20-14-30-15-25(20)22(27)19-10-7-11-24(19)21(26)18-12-16-8-5-6-9-17(16)13-18/h5-6,8-9,12,19-20,23H,3-4,7,10-11,13-15H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone?
[(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 430.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(diethoxymethyl)-1,3-thiazolidin-3-yl]-[(2S)-1-(1H-indene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 22853079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).