2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

C17H18N4OS — CID 133423212

IUPAC2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(=O)CC2CCCN2c2nc3ccccc3s2)cn1
InChIInChI=1S/C17H18N4OS/c1-20-11-12(10-18-20)15(22)9-13-5-4-8-21(13)17-19-14-6-2-3-7-16(14)23-17/h2-3,6-7,10-11,13H,4-5,8-9H2,1H3
InChIKeyYBEJIYFDPSMFGN-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.27
Rot. Bonds4

About 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 133423212) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID133423212
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(=O)CC2CCCN2c2nc3ccccc3s2)cn1
InChIInChI=1S/C17H18N4OS/c1-20-11-12(10-18-20)15(22)9-13-5-4-8-21(13)17-19-14-6-2-3-7-16(14)23-17/h2-3,6-7,10-11,13H,4-5,8-9H2,1H3
InChIKeyYBEJIYFDPSMFGN-UHFFFAOYSA-N
XLogP3.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one
CID 129051173
N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide
CID 69308389
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
CID 129050561
N-(1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
CID 35294982
ethyl 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate
CID 18721820
1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
CID 133423214
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one
CID 129051280
2-[1-(3-methoxythiophene-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 136516635
2-[(2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97248069
2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393457

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (CID 133423212) is 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is Cn1cc(C(=O)CC2CCCN2c2nc3ccccc3s2)cn1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is YBEJIYFDPSMFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-20-11-12(10-18-20)15(22)9-13-5-4-8-21(13)17-19-14-6-2-3-7-16(14)23-17/h2-3,6-7,10-11,13H,4-5,8-9H2,1H3.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 326.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 133423212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).