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

C17H18FN5O2S — CID 2149226

IUPAC1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C17H18FN5O2S/c18-12-3-1-10(2-4-12)13(22-7-5-11(6-8-22)15(19)24)14-16(25)23-17(26-14)20-9-21-23/h1-4,9,11,13,25H,5-8H2,(H2,19,24)/t13-/m0/s1
InChIKeyXVTRVFLVXJUBIS-ZDUSSCGKSA-N
MW375.43 g/mol
LogP1.92
Rot. Bonds4

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

1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 2149226) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID2149226
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C17H18FN5O2S/c18-12-3-1-10(2-4-12)13(22-7-5-11(6-8-22)15(19)24)14-16(25)23-17(26-14)20-9-21-23/h1-4,9,11,13,25H,5-8H2,(H2,19,24)/t13-/m0/s1
InChIKeyXVTRVFLVXJUBIS-ZDUSSCGKSA-N
XLogP1.92
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049644
5-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359573
5-[(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807470
5-[(R)-(4-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049660
methyl 1-[(R)-(3-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 2149132
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4620190
5-[(R)-(4-hydroxypiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148864
5-[phenyl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3543391
5-[(R)-(4-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049670
5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382139
5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382141
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide (CID 2149226) is 1-[(S)-(4-fluorophenyl)-(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)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide is NC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2sc3ncnn3c2O)CC1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is XVTRVFLVXJUBIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c18-12-3-1-10(2-4-12)13(22-7-5-11(6-8-22)15(19)24)14-16(25)23-17(26-14)20-9-21-23/h1-4,9,11,13,25H,5-8H2,(H2,19,24)/t13-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide?
1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 2149226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).