1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone

C16H15N3O4S — CID 110646151

IUPAC1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cscn2)CC1
InChIInChI=1S/C16H15N3O4S/c20-15(11-1-2-13-14(7-11)23-10-22-13)18-3-5-19(6-4-18)16(21)12-8-24-9-17-12/h1-2,7-9H,3-6,10H2
InChIKeyGTLHQGJRDSKDHK-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.47
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone (PubChem CID 110646151) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
PubChem CID110646151
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cscn2)CC1
InChIInChI=1S/C16H15N3O4S/c20-15(11-1-2-13-14(7-11)23-10-22-13)18-3-5-19(6-4-18)16(21)12-8-24-9-17-12/h1-2,7-9H,3-6,10H2
InChIKeyGTLHQGJRDSKDHK-UHFFFAOYSA-N
XLogP1.47
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
CID 110399436
1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645745
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727825
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 36886342
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone (CID 110646151) is 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cscn2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone?
The InChIKey is GTLHQGJRDSKDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-15(11-1-2-13-14(7-11)23-10-22-13)18-3-5-19(6-4-18)16(21)12-8-24-9-17-12/h1-2,7-9H,3-6,10H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone has a molecular weight of 345.38 g/mol, XLogP of 1.47, 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-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110646151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).