[4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

C22H22ClN5O3S — CID 42545501

IUPAC[4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C22H22ClN5O3S/c1-2-17-24-22-28(25-17)21(30)19(32-22)18(14-5-3-6-15(23)13-14)26-8-10-27(11-9-26)20(29)16-7-4-12-31-16/h3-7,12-13,18,30H,2,8-11H2,1H3/t18-/m0/s1
InChIKeyUTQIZSCVMLXLBV-SFHVURJKSA-N
MW471.97 g/mol
LogP3.85
Rot. Bonds5

About [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 42545501) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID42545501
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name[4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C22H22ClN5O3S/c1-2-17-24-22-28(25-17)21(30)19(32-22)18(14-5-3-6-15(23)13-14)26-8-10-27(11-9-26)20(29)16-7-4-12-31-16/h3-7,12-13,18,30H,2,8-11H2,1H3/t18-/m0/s1
InChIKeyUTQIZSCVMLXLBV-SFHVURJKSA-N
XLogP3.85
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545527
[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545537
[4-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(furan-2-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 18576323
[4-[(R)-(2-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545499
[4-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 30483799
methyl 1-[(R)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676206
5-[(S)-(3-chlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294142
1-[4-[(S)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 7294463
5-[(4-chlorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576267
furan-2-yl-[4-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 30675153
1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 7294471
furan-2-yl-[4-[(S)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone
CID 30674230

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 42545501) is [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1.
What is the InChIKey of [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is UTQIZSCVMLXLBV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-2-17-24-22-28(25-17)21(30)19(32-22)18(14-5-3-6-15(23)13-14)26-8-10-27(11-9-26)20(29)16-7-4-12-31-16/h3-7,12-13,18,30H,2,8-11H2,1H3/t18-/m0/s1.
What are the key properties of [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 471.97 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 42545501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).