methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C21H25N5O2S — CID 155948517

IUPACmethyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(Cc3csc(-c4ccc(C(C)C)cc4)n3)C2)nn1
InChIInChI=1S/C21H25N5O2S/c1-14(2)15-4-6-16(7-5-15)20-22-17(13-29-20)10-25-9-8-18(11-25)26-12-19(23-24-26)21(27)28-3/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyHLUOVFOWYQLKJA-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.76
Rot. Bonds6

About methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 155948517) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID155948517
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Namemethyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(Cc3csc(-c4ccc(C(C)C)cc4)n3)C2)nn1
InChIInChI=1S/C21H25N5O2S/c1-14(2)15-4-6-16(7-5-15)20-22-17(13-29-20)10-25-9-8-18(11-25)26-12-19(23-24-26)21(27)28-3/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyHLUOVFOWYQLKJA-UHFFFAOYSA-N
XLogP3.76
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

3-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]propanoic acid
CID 122101047
N-(4-methyl-2-pyridinyl)-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxamide
CID 55923069
methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate
CID 52509966
3-phenyl-N-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]propanamide
CID 55738225
1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26652312
5-methoxy-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-ol
CID 155969714
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 28811962
[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
CID 62062365
4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 111334097
methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 120856444
2-(4-methylphenyl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968224
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311726

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 155948517) is methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCN(Cc3csc(-c4ccc(C(C)C)cc4)n3)C2)nn1.
What is the InChIKey of methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is HLUOVFOWYQLKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(2)15-4-6-16(7-5-15)20-22-17(13-29-20)10-25-9-8-18(11-25)26-12-19(23-24-26)21(27)28-3/h4-7,12-14,18H,8-11H2,1-3H3.
What are the key properties of methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 155948517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).