1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide

C19H21Cl2N5O2S — CID 30676506

IUPAC1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCC(C(N)=O)CC3)c(O)n2n1
InChIInChI=1S/C19H21Cl2N5O2S/c1-2-14-23-19-26(24-14)18(28)16(29-19)15(12-4-3-11(20)9-13(12)21)25-7-5-10(6-8-25)17(22)27/h3-4,9-10,15,28H,2,5-8H2,1H3,(H2,22,27)/t15-/m0/s1
InChIKeyVOJPXYXGGBCQMX-HNNXBMFYSA-N
MW454.38 g/mol
LogP3.65
Rot. Bonds5

About 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide

1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 30676506) has the molecular formula C19H21Cl2N5O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID30676506
Molecular FormulaC19H21Cl2N5O2S
Molecular Weight454.38 g/mol
Exact Mass453.08
IUPAC Name1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCC(C(N)=O)CC3)c(O)n2n1
InChIInChI=1S/C19H21Cl2N5O2S/c1-2-14-23-19-26(24-14)18(28)16(29-19)15(12-4-3-11(20)9-13(12)21)25-7-5-10(6-8-25)17(22)27/h3-4,9-10,15,28H,2,5-8H2,1H3,(H2,22,27)/t15-/m0/s1
InChIKeyVOJPXYXGGBCQMX-HNNXBMFYSA-N
XLogP3.65
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576169
1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(furan-2-yl)methyl]piperidine-4-carboxamide
CID 18576093
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-[(R)-(2-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294265
5-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810581
5-[(S)-(2-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280232
methyl 1-[(S)-(3,4-dimethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676351
5-[(R)-(2-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677670
5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810553
1-[(R)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
CID 7199345
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 18576063
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

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide (CID 30676506) is 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide is CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCC(C(N)=O)CC3)c(O)n2n1.
What is the InChIKey of 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is VOJPXYXGGBCQMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2S/c1-2-14-23-19-26(24-14)18(28)16(29-19)15(12-4-3-11(20)9-13(12)21)25-7-5-10(6-8-25)17(22)27/h3-4,9-10,15,28H,2,5-8H2,1H3,(H2,22,27)/t15-/m0/s1.
What are the key properties of 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 454.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,4-dichlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 30676506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).