N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H21N3O3S — CID 146419708

IUPACN-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H21N3O3S/c1-12(22)20-18-19-10-14(25-18)11-21-6-2-3-15(21)13-4-5-16-17(9-13)24-8-7-23-16/h4-5,9-10,15H,2-3,6-8,11H2,1H3,(H,19,20,22)/t15-/m0/s1
InChIKeyIZSMKWMAJFYAIK-HNNXBMFYSA-N
MW359.45 g/mol
LogP3.21
Rot. Bonds4

About N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 146419708) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID146419708
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H21N3O3S/c1-12(22)20-18-19-10-14(25-18)11-21-6-2-3-15(21)13-4-5-16-17(9-13)24-8-7-23-16/h4-5,9-10,15H,2-3,6-8,11H2,1H3,(H,19,20,22)/t15-/m0/s1
InChIKeyIZSMKWMAJFYAIK-HNNXBMFYSA-N
XLogP3.21
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[[2-(2,3-dihydrofuro[3,2-b]pyridin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146419492
N-[5-[[(2R)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;N-[5-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine;N-[5-[[(2S)-2-(2,3-dihydrofuro[3,2-b]pyridin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;N-[5-[[(2R)-2-(2,3-dihydrofuro[3,2-b]pyridin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 158552703
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
1-[4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 146419412
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 17423134
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 146419708) is N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is IZSMKWMAJFYAIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12(22)20-18-19-10-14(25-18)11-21-6-2-3-15(21)13-4-5-16-17(9-13)24-8-7-23-16/h4-5,9-10,15H,2-3,6-8,11H2,1H3,(H,19,20,22)/t15-/m0/s1.
What are the key properties of N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 359.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146419708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).