4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one

C18H17N3O4S — CID 127404795

IUPAC4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
SMILESO=C(c1csc(-c2ccc3c(c2)OCO3)n1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C18H17N3O4S/c22-16-8-20(5-6-21(16)12-2-3-12)18(23)13-9-26-17(19-13)11-1-4-14-15(7-11)25-10-24-14/h1,4,7,9,12H,2-3,5-6,8,10H2
InChIKeyRYPJRTKSANGHFG-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.99
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one

4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one (PubChem CID 127404795) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
PubChem CID127404795
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
SMILESO=C(c1csc(-c2ccc3c(c2)OCO3)n1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C18H17N3O4S/c22-16-8-20(5-6-21(16)12-2-3-12)18(23)13-9-26-17(19-13)11-1-4-14-15(7-11)25-10-24-14/h1,4,7,9,12H,2-3,5-6,8,10H2
InChIKeyRYPJRTKSANGHFG-UHFFFAOYSA-N
XLogP1.99
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
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
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
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
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216582
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120808884
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 126797589
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 91642507
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210699

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one (CID 127404795) is 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one is O=C(c1csc(-c2ccc3c(c2)OCO3)n1)N1CCN(C2CC2)C(=O)C1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one?
The InChIKey is RYPJRTKSANGHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-16-8-20(5-6-21(16)12-2-3-12)18(23)13-9-26-17(19-13)11-1-4-14-15(7-11)25-10-24-14/h1,4,7,9,12H,2-3,5-6,8,10H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one?
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one has a molecular weight of 371.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one is sourced from PubChem (CID 127404795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).