(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide

C17H19N3O3S — CID 95292660

IUPAC(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O3S/c1-18-16(21)13-3-2-6-20(13)8-12-9-24-17(19-12)11-4-5-14-15(7-11)23-10-22-14/h4-5,7,9,13H,2-3,6,8,10H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeySPEFYHUQXHZJGN-CYBMUJFWSA-N
MW345.42 g/mol
LogP2.25
Rot. Bonds4

About (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide

(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 95292660) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID95292660
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O3S/c1-18-16(21)13-3-2-6-20(13)8-12-9-24-17(19-12)11-4-5-14-15(7-11)23-10-22-14/h4-5,7,9,13H,2-3,6,8,10H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeySPEFYHUQXHZJGN-CYBMUJFWSA-N
XLogP2.25
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide
CID 95161172
(2R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 95298703
4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 54986265
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
1-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 63578585
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
1-[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]ethanol
CID 111113951
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119647798
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide (CID 95292660) is (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CCCN1Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is SPEFYHUQXHZJGN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-18-16(21)13-3-2-6-20(13)8-12-9-24-17(19-12)11-4-5-14-15(7-11)23-10-22-14/h4-5,7,9,13H,2-3,6,8,10H2,1H3,(H,18,21)/t13-/m1/s1.
What are the key properties of (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 95292660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).