[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone

C22H25N3O2S2 — CID 41147227

IUPAC[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone
SMILESCOc1cccc2sc(N3CCN(C(=O)c4cccc(SC(C)C)c4)CC3)nc12
InChIInChI=1S/C22H25N3O2S2/c1-15(2)28-17-7-4-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-20-18(27-3)8-5-9-19(20)29-22/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPSHKTHUILLQBEY-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.77
Rot. Bonds5

About [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone

[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone (PubChem CID 41147227) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone
PubChem CID41147227
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone
SMILESCOc1cccc2sc(N3CCN(C(=O)c4cccc(SC(C)C)c4)CC3)nc12
InChIInChI=1S/C22H25N3O2S2/c1-15(2)28-17-7-4-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-20-18(27-3)8-5-9-19(20)29-22/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPSHKTHUILLQBEY-UHFFFAOYSA-N
XLogP4.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903478
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7578587
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41115812
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116108
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 43983088
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25319377

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone?
The IUPAC name of [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone (CID 41147227) is [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone?
The canonical SMILES for [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone is COc1cccc2sc(N3CCN(C(=O)c4cccc(SC(C)C)c4)CC3)nc12.
What is the InChIKey of [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone?
The InChIKey is PSHKTHUILLQBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-15(2)28-17-7-4-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-20-18(27-3)8-5-9-19(20)29-22/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone?
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone has a molecular weight of 427.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone is sourced from PubChem (CID 41147227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).