ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate

C24H32N4O3S — CID 51474132

IUPACethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](c2ccc(C(C)C)cc2)c2sc3nc(CC)nn3c2O)C1
InChIInChI=1S/C24H32N4O3S/c1-5-19-25-24-28(26-19)22(29)21(32-24)20(17-11-9-16(10-12-17)15(3)4)27-13-7-8-18(14-27)23(30)31-6-2/h9-12,15,18,20,29H,5-8,13-14H2,1-4H3/t18-,20+/m0/s1
InChIKeyVKLMDXWHFCHUOJ-AZUAARDMSA-N
MW456.61 g/mol
LogP4.55
Rot. Bonds7

About ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 51474132) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
PubChem CID51474132
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Nameethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](c2ccc(C(C)C)cc2)c2sc3nc(CC)nn3c2O)C1
InChIInChI=1S/C24H32N4O3S/c1-5-19-25-24-28(26-19)22(29)21(32-24)20(17-11-9-16(10-12-17)15(3)4)27-13-7-8-18(14-27)23(30)31-6-2/h9-12,15,18,20,29H,5-8,13-14H2,1-4H3/t18-,20+/m0/s1
InChIKeyVKLMDXWHFCHUOJ-AZUAARDMSA-N
XLogP4.55
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(R)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51722735
ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51474140
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate
CID 26562710
ethyl (3S)-1-[(R)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51722732
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 27280328
ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 41105841
ethyl (3S)-1-[(S)-(2-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 41105837
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)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294230
2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382052
ethyl (3R)-1-[(R)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 98378200
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate (CID 51474132) is ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@H](c2ccc(C(C)C)cc2)c2sc3nc(CC)nn3c2O)C1.
What is the InChIKey of ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is VKLMDXWHFCHUOJ-AZUAARDMSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-5-19-25-24-28(26-19)22(29)21(32-24)20(17-11-9-16(10-12-17)15(3)4)27-13-7-8-18(14-27)23(30)31-6-2/h9-12,15,18,20,29H,5-8,13-14H2,1-4H3/t18-,20+/m0/s1.
What are the key properties of ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 51474132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).