(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide

C17H19N3O3S — CID 95161172

IUPAC(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O3S/c18-16(21)13-3-1-2-6-20(13)8-12-9-24-17(19-12)11-4-5-14-15(7-11)23-10-22-14/h4-5,7,9,13H,1-3,6,8,10H2,(H2,18,21)/t13-/m0/s1
InChIKeyDGMGNUKTWCLKAG-ZDUSSCGKSA-N
MW345.42 g/mol
LogP2.38
Rot. Bonds4

About (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide

(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide (PubChem CID 95161172) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide
PubChem CID95161172
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O3S/c18-16(21)13-3-1-2-6-20(13)8-12-9-24-17(19-12)11-4-5-14-15(7-11)23-10-22-14/h4-5,7,9,13H,1-3,6,8,10H2,(H2,18,21)/t13-/m0/s1
InChIKeyDGMGNUKTWCLKAG-ZDUSSCGKSA-N
XLogP2.38
TPSA77.68 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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 95292660
(2R)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 94014669
1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 53498925
1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 154828970
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
5-[(3R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 129325534
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]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119647798
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide (CID 95161172) is (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide is NC(=O)[C@@H]1CCCCN1Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide?
The InChIKey is DGMGNUKTWCLKAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3S/c18-16(21)13-3-1-2-6-20(13)8-12-9-24-17(19-12)11-4-5-14-15(7-11)23-10-22-14/h4-5,7,9,13H,1-3,6,8,10H2,(H2,18,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide?
(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 95161172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).