[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone

C17H19N3O3S — CID 119561840

IUPAC[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H19N3O3S/c1-18-12-4-6-20(7-5-12)17(21)13-9-24-16(19-13)11-2-3-14-15(8-11)23-10-22-14/h2-3,8-9,12,18H,4-7,10H2,1H3
InChIKeyCVXRUZZJHJIXTL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.36
Rot. Bonds3

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

[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119561840) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119561840
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H19N3O3S/c1-18-12-4-6-20(7-5-12)17(21)13-9-24-16(19-13)11-2-3-14-15(8-11)23-10-22-14/h2-3,8-9,12,18H,4-7,10H2,1H3
InChIKeyCVXRUZZJHJIXTL-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119561577
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
CID 127404795
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120570866
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 126797589
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120808884
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216582

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone (CID 119561840) is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is CVXRUZZJHJIXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-18-12-4-6-20(7-5-12)17(21)13-9-24-16(19-13)11-2-3-14-15(8-11)23-10-22-14/h2-3,8-9,12,18H,4-7,10H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone?
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 345.42 g/mol, XLogP of 2.36, 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-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119561840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).