[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

C25H29N5O3S — CID 42545537

IUPAC[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
SMILESCCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C25H29N5O3S/c1-4-20-26-25-30(27-20)24(32)22(34-25)21(18-9-7-17(8-10-18)16(2)3)28-11-13-29(14-12-28)23(31)19-6-5-15-33-19/h5-10,15-16,21,32H,4,11-14H2,1-3H3/t21-/m0/s1
InChIKeyZRZQHQKASXMDBX-NRFANRHFSA-N
MW479.61 g/mol
LogP4.32
Rot. Bonds6

About [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

[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 (PubChem CID 42545537) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID42545537
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name[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
SMILESCCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIInChI=1S/C25H29N5O3S/c1-4-20-26-25-30(27-20)24(32)22(34-25)21(18-9-7-17(8-10-18)16(2)3)28-11-13-29(14-12-28)23(31)19-6-5-15-33-19/h5-10,15-16,21,32H,4,11-14H2,1-3H3/t21-/m0/s1
InChIKeyZRZQHQKASXMDBX-NRFANRHFSA-N
XLogP4.32
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-[(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
[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-[(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
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294489
2-ethyl-5-[(S)-morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294090
[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
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294487
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
[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-[(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
2-ethyl-5-[(S)-(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294224

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1.
What is the InChIKey of [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?
The InChIKey is ZRZQHQKASXMDBX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-4-20-26-25-30(27-20)24(32)22(34-25)21(18-9-7-17(8-10-18)16(2)3)28-11-13-29(14-12-28)23(31)19-6-5-15-33-19/h5-10,15-16,21,32H,4,11-14H2,1-3H3/t21-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 479.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 42545537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).