[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

C17H19N3O3S — CID 110854116

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C17H19N3O3S/c1-12-18-9-16(24-12)17(21)20-6-4-19(5-7-20)10-13-2-3-14-15(8-13)23-11-22-14/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyVSEVTTGFSQBRCZ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.14
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 110854116) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
PubChem CID110854116
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C17H19N3O3S/c1-12-18-9-16(24-12)17(21)20-6-4-19(5-7-20)10-13-2-3-14-15(8-13)23-11-22-14/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyVSEVTTGFSQBRCZ-UHFFFAOYSA-N
XLogP2.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17463018
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
CID 109286369
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 24789937

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (CID 110854116) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is Cc1ncc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is VSEVTTGFSQBRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-18-9-16(24-12)17(21)20-6-4-19(5-7-20)10-13-2-3-14-15(8-13)23-11-22-14/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 345.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110854116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).