6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one

C24H29N3O4S2 — CID 53112774

IUPAC6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc21
InChIInChI=1S/C24H29N3O4S2/c1-5-27-20-11-10-19(16-21(20)32-23(27)29)33(30,31)26-14-12-25(13-15-26)22(28)17-6-8-18(9-7-17)24(2,3)4/h6-11,16H,5,12-15H2,1-4H3
InChIKeyVIJNRRLESKPINL-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.53
Rot. Bonds4

About 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one

6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one (PubChem CID 53112774) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
PubChem CID53112774
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc21
InChIInChI=1S/C24H29N3O4S2/c1-5-27-20-11-10-19(16-21(20)32-23(27)29)33(30,31)26-14-12-25(13-15-26)22(28)17-6-8-18(9-7-17)24(2,3)4/h6-11,16H,5,12-15H2,1-4H3
InChIKeyVIJNRRLESKPINL-UHFFFAOYSA-N
XLogP3.53
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
CID 53112799
3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112833
6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384936
6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384934
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53106217
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide
CID 53106235
6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 95086875
6-(4-methylpiperazin-1-yl)sulfonyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzothiazol-2-one
CID 53080509
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 53106232

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one (CID 53112774) is 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one is CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc21.
What is the InChIKey of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
The InChIKey is VIJNRRLESKPINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-5-27-20-11-10-19(16-21(20)32-23(27)29)33(30,31)26-14-12-25(13-15-26)22(28)17-6-8-18(9-7-17)24(2,3)4/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one has a molecular weight of 487.65 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 53112774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).