[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C18H21ClF2N4OS — CID 120996986

IUPAC[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1csc(-c2c(F)cccc2F)n1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H20F2N4OS.ClH/c19-13-2-1-3-14(20)16(13)17-22-15(11-26-17)18(25)24-7-4-12(10-24)23-8-5-21-6-9-23;/h1-3,11-12,21H,4-10H2;1H
InChIKeyNLZMNUVWVRLTNB-UHFFFAOYSA-N
MW414.91 g/mol
LogP2.63
Rot. Bonds3

About [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120996986) has the molecular formula C18H21ClF2N4OS and a molecular weight of 414.91 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120996986
Molecular FormulaC18H21ClF2N4OS
Molecular Weight414.91 g/mol
Exact Mass414.11
IUPAC Name[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1csc(-c2c(F)cccc2F)n1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H20F2N4OS.ClH/c19-13-2-1-3-14(20)16(13)17-22-15(11-26-17)18(25)24-7-4-12(10-24)23-8-5-21-6-9-23;/h1-3,11-12,21H,4-10H2;1H
InChIKeyNLZMNUVWVRLTNB-UHFFFAOYSA-N
XLogP2.63
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119636471
[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570547
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119412889
[2-(oxolan-2-yl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997152
2-(2,6-difluorophenyl)-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 126782991
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120656890
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
(1-cyclopentylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997672
(2-methyl-1,3-thiazol-4-yl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110465363
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119632194
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166599
(1-phenylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996125

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120996986) is [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1csc(-c2c(F)cccc2F)n1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is NLZMNUVWVRLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4OS.ClH/c19-13-2-1-3-14(20)16(13)17-22-15(11-26-17)18(25)24-7-4-12(10-24)23-8-5-21-6-9-23;/h1-3,11-12,21H,4-10H2;1H.
What are the key properties of [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 414.91 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120996986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).