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

C21H20FN5O3S — CID 30880792

IUPAC[4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C21H20FN5O3S/c1-13-23-21-27(24-13)20(29)18(31-21)17(14-4-6-15(22)7-5-14)25-8-10-26(11-9-25)19(28)16-3-2-12-30-16/h2-7,12,17,29H,8-11H2,1H3/t17-/m0/s1
InChIKeyYGUYYFOSWIAMLT-KRWDZBQOSA-N
MW441.49 g/mol
LogP3.08
Rot. Bonds4

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

[4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 30880792) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is [4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[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)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID30880792
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name[4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C21H20FN5O3S/c1-13-23-21-27(24-13)20(29)18(31-21)17(14-4-6-15(22)7-5-14)25-8-10-26(11-9-25)19(28)16-3-2-12-30-16/h2-7,12,17,29H,8-11H2,1H3/t17-/m0/s1
InChIKeyYGUYYFOSWIAMLT-KRWDZBQOSA-N
XLogP3.08
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[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-[(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
furan-2-yl-[4-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]methanone
CID 30881316
5-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5082835
[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
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
1-[4-[furan-2-yl-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 110382002
5-[(R)-(4-fluorophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105106
[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
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4065895
[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
5-[(S)-(4-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880788
5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880626

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[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)-(4-fluorophenyl)-(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 30880792) is [4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[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)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[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)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1.
What is the InChIKey of [4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is YGUYYFOSWIAMLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-13-23-21-27(24-13)20(29)18(31-21)17(14-4-6-15(22)7-5-14)25-8-10-26(11-9-25)19(28)16-3-2-12-30-16/h2-7,12,17,29H,8-11H2,1H3/t17-/m0/s1.
What are the key properties of [4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[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 441.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(4-fluorophenyl)-(6-hydroxy-2-methyl-[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 30880792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).