1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone

C24H24N4OS2 — CID 17412105

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C24H24N4OS2/c1-16-23(17(2)28(26-16)18-9-4-3-5-10-18)30-15-22(29)27-14-8-12-20(27)24-25-19-11-6-7-13-21(19)31-24/h3-7,9-11,13,20H,8,12,14-15H2,1-2H3
InChIKeyZNJRLJLLPYQYKJ-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.55
Rot. Bonds5

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone (PubChem CID 17412105) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
PubChem CID17412105
Molecular FormulaC24H24N4OS2
Molecular Weight448.62 g/mol
Exact Mass448.14
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C24H24N4OS2/c1-16-23(17(2)28(26-16)18-9-4-3-5-10-18)30-15-22(29)27-14-8-12-20(27)24-25-19-11-6-7-13-21(19)31-24/h3-7,9-11,13,20H,8,12,14-15H2,1-2H3
InChIKeyZNJRLJLLPYQYKJ-UHFFFAOYSA-N
XLogP5.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 112789728
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55371359
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 41137654
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112789731
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 41367930
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 38609020
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 42929733
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one
CID 40819972

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone (CID 17412105) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone?
The InChIKey is ZNJRLJLLPYQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c1-16-23(17(2)28(26-16)18-9-4-3-5-10-18)30-15-22(29)27-14-8-12-20(27)24-25-19-11-6-7-13-21(19)31-24/h3-7,9-11,13,20H,8,12,14-15H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone has a molecular weight of 448.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone is sourced from PubChem (CID 17412105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).