(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C17H18N4O4S2 — CID 16879946

IUPAC(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)on1
InChIInChI=1S/C17H18N4O4S2/c1-11-10-12(25-19-11)16(22)20-6-8-21(9-7-20)17-18-15-13(26-17)4-3-5-14(15)27(2,23)24/h3-5,10H,6-9H2,1-2H3
InChIKeyDUYGFWKRGJYMTO-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.96
Rot. Bonds3

About (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16879946) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16879946
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)on1
InChIInChI=1S/C17H18N4O4S2/c1-11-10-12(25-19-11)16(22)20-6-8-21(9-7-20)17-18-15-13(26-17)4-3-5-14(15)27(2,23)24/h3-5,10H,6-9H2,1-2H3
InChIKeyDUYGFWKRGJYMTO-UHFFFAOYSA-N
XLogP1.96
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 16879932
S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949265
(3-methyl-1,2-oxazol-5-yl)-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 133319033
2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16911585
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
CID 16941511
4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947
[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354836
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 27757740
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
1-benzofuran-2-yl-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8718398
(3-methyl-1,2-oxazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 20868333

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16879946) is (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is DUYGFWKRGJYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-11-10-12(25-19-11)16(22)20-6-8-21(9-7-20)17-18-15-13(26-17)4-3-5-14(15)27(2,23)24/h3-5,10H,6-9H2,1-2H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 406.49 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16879946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).