[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C21H20ClN3O4S — CID 46440776

IUPAC[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H20ClN3O4S/c1-14-19(30-18(23-14)13-29-16-6-4-15(22)5-7-16)21(27)25-10-8-24(9-11-25)20(26)17-3-2-12-28-17/h2-7,12H,8-11,13H2,1H3
InChIKeyRQWUDLWNXQMNEL-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.88
Rot. Bonds5

About [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 46440776) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID46440776
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H20ClN3O4S/c1-14-19(30-18(23-14)13-29-16-6-4-15(22)5-7-16)21(27)25-10-8-24(9-11-25)20(26)17-3-2-12-28-17/h2-7,12H,8-11,13H2,1H3
InChIKeyRQWUDLWNXQMNEL-UHFFFAOYSA-N
XLogP3.88
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2-methylmorpholin-4-yl)methanone
CID 51293285
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119412136
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46649391
(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119482930
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124611791
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491819
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 167990660
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988
[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 112815091
[4-(2-cyclopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110694360

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 46440776) is [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is RQWUDLWNXQMNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-14-19(30-18(23-14)13-29-16-6-4-15(22)5-7-16)21(27)25-10-8-24(9-11-25)20(26)17-3-2-12-28-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 445.93 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 46440776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).