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

C16H17N3O3S — CID 133309338

IUPAC1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C16H17N3O3S/c1-11-9-17-16(23-11)19-6-4-18(5-7-19)15(20)12-2-3-13-14(8-12)22-10-21-13/h2-3,8-9H,4-7,10H2,1H3
InChIKeyLTHWCKVOGLQKCD-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.14
Rot. Bonds2

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

1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 133309338) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID133309338
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C16H17N3O3S/c1-11-9-17-16(23-11)19-6-4-18(5-7-19)15(20)12-2-3-13-14(8-12)22-10-21-13/h2-3,8-9H,4-7,10H2,1H3
InChIKeyLTHWCKVOGLQKCD-UHFFFAOYSA-N
XLogP2.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126851136
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906
1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703564
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 133309338) is 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is Cc1cnc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is LTHWCKVOGLQKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11-9-17-16(23-11)19-6-4-18(5-7-19)15(20)12-2-3-13-14(8-12)22-10-21-13/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 331.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133309338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).