3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate

C16H20N2O2S — CID 60554371

IUPAC3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nc(C)c(C(=O)OCCCc2ccncc2)s1
InChIInChI=1S/C16H20N2O2S/c1-3-5-14-18-12(2)15(21-14)16(19)20-11-4-6-13-7-9-17-10-8-13/h7-10H,3-6,11H2,1-2H3
InChIKeyDPLHDMMWUKSTDO-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.59
Rot. Bonds7

About 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate

3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate (PubChem CID 60554371) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
PubChem CID60554371
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nc(C)c(C(=O)OCCCc2ccncc2)s1
InChIInChI=1S/C16H20N2O2S/c1-3-5-14-18-12(2)15(21-14)16(19)20-11-4-6-13-7-9-17-10-8-13/h7-10H,3-6,11H2,1-2H3
InChIKeyDPLHDMMWUKSTDO-UHFFFAOYSA-N
XLogP3.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
4-methyl-N-propan-2-yl-2-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389378
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
3-pyridin-4-ylpropyl pentanoate
CID 78842155
3-pyridin-4-ylpropyl 2-methylpentanoate
CID 78841674
3-pyridin-4-ylpropyl 5-ethylfuran-2-carboxylate
CID 60554697
N-(4-ethoxyphenyl)-4-methyl-2-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389468
4-methyl-N-(3-morpholin-4-ylpropyl)-2-propyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 56536420
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
azepan-1-yl-[4-methyl-2-(2-pyridin-4-ylethyl)-1,3-thiazol-5-yl]methanone
CID 110389446
3-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate (CID 60554371) is 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate is CCCc1nc(C)c(C(=O)OCCCc2ccncc2)s1.
What is the InChIKey of 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate?
The InChIKey is DPLHDMMWUKSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-5-14-18-12(2)15(21-14)16(19)20-11-4-6-13-7-9-17-10-8-13/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate?
3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60554371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).