6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one

C22H25N3O5S2 — CID 46384934

IUPAC6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1
InChIInChI=1S/C22H25N3O5S2/c1-15(2)25-19-9-8-18(14-20(19)31-22(25)27)32(28,29)24-12-10-23(11-13-24)21(26)16-4-6-17(30-3)7-5-16/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPPLBHUBOBHIRFP-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.80
Rot. Bonds5

About 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one

6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one (PubChem CID 46384934) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
PubChem CID46384934
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1
InChIInChI=1S/C22H25N3O5S2/c1-15(2)25-19-9-8-18(14-20(19)31-22(25)27)32(28,29)24-12-10-23(11-13-24)21(26)16-4-6-17(30-3)7-5-16/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPPLBHUBOBHIRFP-UHFFFAOYSA-N
XLogP2.80
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one with MolForge

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Related Compounds

6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384936
6-[4-(1H-indole-4-carbonyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384953
6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384927
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121356
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
CID 53112774
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 53112737
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
CID 126477379
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
4-morpholin-4-ylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100561326

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one (CID 46384934) is 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1.
What is the InChIKey of 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
The InChIKey is PPLBHUBOBHIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-15(2)25-19-9-8-18(14-20(19)31-22(25)27)32(28,29)24-12-10-23(11-13-24)21(26)16-4-6-17(30-3)7-5-16/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one has a molecular weight of 475.59 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one is sourced from PubChem (CID 46384934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).