(4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide

C16H20N2O4S — CID 95159280

IUPAC(4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CSCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4S/c1-3-17(4-2)16(20)12-8-23-9-18(12)15(19)11-5-6-13-14(7-11)22-10-21-13/h5-7,12H,3-4,8-10H2,1-2H3/t12-/m1/s1
InChIKeyBCVDRCKXAAWHFR-GFCCVEGCSA-N
MW336.41 g/mol
LogP1.80
Rot. Bonds4

About (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide

(4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 95159280) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide
PubChem CID95159280
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CSCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4S/c1-3-17(4-2)16(20)12-8-23-9-18(12)15(19)11-5-6-13-14(7-11)22-10-21-13/h5-7,12H,3-4,8-10H2,1-2H3/t12-/m1/s1
InChIKeyBCVDRCKXAAWHFR-GFCCVEGCSA-N
XLogP1.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide
CID 95159279
(4R)-N,N-diethyl-3-[2-(methoxymethyl)benzoyl]-1,3-thiazolidine-4-carboxamide
CID 95569010
(4R)-3-benzoyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941886
(4R)-3-(4-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144010
1,3-benzodioxol-5-yl-(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 70754766
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971194
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 42744627
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359431
1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide (CID 95159280) is (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide is CCN(CC)C(=O)[C@H]1CSCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is BCVDRCKXAAWHFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-17(4-2)16(20)12-8-23-9-18(12)15(19)11-5-6-13-14(7-11)22-10-21-13/h5-7,12H,3-4,8-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide?
(4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95159280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).