ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate

C19H31N3O5S2 — CID 55555931

IUPACethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1CCCN(S(C)(=O)=O)C1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C19H31N3O5S2/c1-5-7-8-12-22(19-20-14(3)16(28-19)18(24)27-6-2)17(23)15-10-9-11-21(13-15)29(4,25)26/h15H,5-13H2,1-4H3
InChIKeyUTJPHIMKUJNDDJ-UHFFFAOYSA-N
MW445.61 g/mol
LogP2.82
Rot. Bonds9

About ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate (PubChem CID 55555931) has the molecular formula C19H31N3O5S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
PubChem CID55555931
Molecular FormulaC19H31N3O5S2
Molecular Weight445.61 g/mol
Exact Mass445.17
IUPAC Nameethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1CCCN(S(C)(=O)=O)C1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C19H31N3O5S2/c1-5-7-8-12-22(19-20-14(3)16(28-19)18(24)27-6-2)17(23)15-10-9-11-21(13-15)29(4,25)26/h15H,5-13H2,1-4H3
InChIKeyUTJPHIMKUJNDDJ-UHFFFAOYSA-N
XLogP2.82
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 30037998
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685
methyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 55523071
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478355
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55735698
ethyl 2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478086
ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 24582478
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55776292
N-butyl-1-methylsulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-3-carboxamide
CID 56535439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate (CID 55555931) is ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)C1CCCN(S(C)(=O)=O)C1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is UTJPHIMKUJNDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S2/c1-5-7-8-12-22(19-20-14(3)16(28-19)18(24)27-6-2)17(23)15-10-9-11-21(13-15)29(4,25)26/h15H,5-13H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55555931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).