1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one

C24H29N3OS2 — CID 41086316

IUPAC1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCCc1cccc2sc(N3CCN(C(=O)CCCSc4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C24H29N3OS2/c1-3-19-6-4-7-21-23(19)25-24(30-21)27-15-13-26(14-16-27)22(28)8-5-17-29-20-11-9-18(2)10-12-20/h4,6-7,9-12H,3,5,8,13-17H2,1-2H3
InChIKeyWAYVKUWUDNWYHS-UHFFFAOYSA-N
MW439.65 g/mol
LogP5.39
Rot. Bonds7

About 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one

1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (PubChem CID 41086316) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
PubChem CID41086316
Molecular FormulaC24H29N3OS2
Molecular Weight439.65 g/mol
Exact Mass439.18
IUPAC Name1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCCc1cccc2sc(N3CCN(C(=O)CCCSc4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C24H29N3OS2/c1-3-19-6-4-7-21-23(19)25-24(30-21)27-15-13-26(14-16-27)22(28)8-5-17-29-20-11-9-18(2)10-12-20/h4,6-7,9-12H,3,5,8,13-17H2,1-2H3
InChIKeyWAYVKUWUDNWYHS-UHFFFAOYSA-N
XLogP5.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086318
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086317
3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 16938672
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085990
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086324
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41116250
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937542

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The IUPAC name of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (CID 41086316) is 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is CCc1cccc2sc(N3CCN(C(=O)CCCSc4ccc(C)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The InChIKey is WAYVKUWUDNWYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-3-19-6-4-7-21-23(19)25-24(30-21)27-15-13-26(14-16-27)22(28)8-5-17-29-20-11-9-18(2)10-12-20/h4,6-7,9-12H,3,5,8,13-17H2,1-2H3.
What are the key properties of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one has a molecular weight of 439.65 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is sourced from PubChem (CID 41086316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).