1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one

C22H22FN3OS — CID 110411595

IUPAC1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESO=C(CCc1csc(-c2ccccn2)n1)N1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3OS/c23-17-8-6-16(7-9-17)14-19-4-3-13-26(19)21(27)11-10-18-15-28-22(25-18)20-5-1-2-12-24-20/h1-2,5-9,12,15,19H,3-4,10-11,13-14H2
InChIKeyXTNXZQRGZZHMHE-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.51
Rot. Bonds6

About 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one

1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one (PubChem CID 110411595) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
PubChem CID110411595
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESO=C(CCc1csc(-c2ccccn2)n1)N1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3OS/c23-17-8-6-16(7-9-17)14-19-4-3-13-26(19)21(27)11-10-18-15-28-22(25-18)20-5-1-2-12-24-20/h1-2,5-9,12,15,19H,3-4,10-11,13-14H2
InChIKeyXTNXZQRGZZHMHE-UHFFFAOYSA-N
XLogP4.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110633933
N-[2-(4-fluorophenyl)ethyl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propanamide
CID 110329763
N-(cyclopentylmethyl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propanamide
CID 110627595
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
1-(2-methylmorpholin-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110631362
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 110601864
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 138994959
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 31794170
3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110333046
3-(2-pyridin-2-yl-1,3-thiazol-4-yl)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110329830
[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124595892

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one (CID 110411595) is 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one is O=C(CCc1csc(-c2ccccn2)n1)N1CCCC1Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one?
The InChIKey is XTNXZQRGZZHMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c23-17-8-6-16(7-9-17)14-19-4-3-13-26(19)21(27)11-10-18-15-28-22(25-18)20-5-1-2-12-24-20/h1-2,5-9,12,15,19H,3-4,10-11,13-14H2.
What are the key properties of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one?
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one has a molecular weight of 395.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 110411595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).