[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

C17H19N3O3S — CID 71818281

IUPAC[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H19N3O3S/c1-11-4-6-20(7-5-11)16(21)13-9-24-17(19-13)18-12-2-3-14-15(8-12)23-10-22-14/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,19)
InChIKeyVQYLWKAFQNHLFX-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.49
Rot. Bonds3

About [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 71818281) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID71818281
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H19N3O3S/c1-11-4-6-20(7-5-11)16(21)13-9-24-17(19-13)18-12-2-3-14-15(8-12)23-10-22-14/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,19)
InChIKeyVQYLWKAFQNHLFX-UHFFFAOYSA-N
XLogP3.49
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84550167
[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342470
N-(1,3-benzodioxol-5-yl)-6-(4-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095533
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113465
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2-methylbenzimidazol-1-yl)methanone
CID 84555028
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218171
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
2-[4-(2-anilino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 42876759
[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 4222905
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
2-(1,3-benzodioxol-5-ylamino)-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 84555032

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 71818281) is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is VQYLWKAFQNHLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-4-6-20(7-5-11)16(21)13-9-24-17(19-13)18-12-2-3-14-15(8-12)23-10-22-14/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 345.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 71818281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).