4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one

C22H23FN2OS — CID 55805521

IUPAC4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C22H23FN2OS/c23-17-7-3-6-16(14-17)15-18-8-5-13-25(18)22(26)12-4-11-21-24-19-9-1-2-10-20(19)27-21/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyZKWTURUEQGFTAJ-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.99
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 55805521) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
PubChem CID55805521
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C22H23FN2OS/c23-17-7-3-6-16(14-17)15-18-8-5-13-25(18)22(26)12-4-11-21-24-19-9-1-2-10-20(19)27-21/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyZKWTURUEQGFTAJ-UHFFFAOYSA-N
XLogP4.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 71880144
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 120560785
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55805360
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 32522024
1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 94106624
3-(4-chlorophenoxy)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 55805134

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one (CID 55805521) is 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one is O=C(CCCc1nc2ccccc2s1)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is ZKWTURUEQGFTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2OS/c23-17-7-3-6-16(14-17)15-18-8-5-13-25(18)22(26)12-4-11-21-24-19-9-1-2-10-20(19)27-21/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 382.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 55805521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).