N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide

C16H20N2O4S — CID 42744627

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C(=O)N1CSCC1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4S/c1-10(2)16(20)18-8-23-7-12(18)15(19)17-6-11-3-4-13-14(5-11)22-9-21-13/h3-5,10,12H,6-9H2,1-2H3,(H,17,19)
InChIKeyHUIHZRHSPGJYMQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.59
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42744627) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID42744627
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C(=O)N1CSCC1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4S/c1-10(2)16(20)18-8-23-7-12(18)15(19)17-6-11-3-4-13-14(5-11)22-9-21-13/h3-5,10,12H,6-9H2,1-2H3,(H,17,19)
InChIKeyHUIHZRHSPGJYMQ-UHFFFAOYSA-N
XLogP1.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792243
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807672
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxamide
CID 4260306
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955557
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide (CID 42744627) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide is CC(C)C(=O)N1CSCC1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is HUIHZRHSPGJYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10(2)16(20)18-8-23-7-12(18)15(19)17-6-11-3-4-13-14(5-11)22-9-21-13/h3-5,10,12H,6-9H2,1-2H3,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).