ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

C27H37N3O4S — CID 55632993

IUPACethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1CCN(C(=O)CCc2ccccc2)CC1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C27H37N3O4S/c1-4-6-10-17-30(27-28-20(3)24(35-27)26(33)34-5-2)25(32)22-15-18-29(19-16-22)23(31)14-13-21-11-8-7-9-12-21/h7-9,11-12,22H,4-6,10,13-19H2,1-3H3
InChIKeyVRCOYXSMTRQKGS-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.02
Rot. Bonds11

About ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 55632993) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID55632993
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Nameethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1CCN(C(=O)CCc2ccccc2)CC1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C27H37N3O4S/c1-4-6-10-17-30(27-28-20(3)24(35-27)26(33)34-5-2)25(32)22-15-18-29(19-16-22)23(31)14-13-21-11-8-7-9-12-21/h7-9,11-12,22H,4-6,10,13-19H2,1-3H3
InChIKeyVRCOYXSMTRQKGS-UHFFFAOYSA-N
XLogP5.02
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 55555931
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
1-butanoyl-N-phenyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 86849831
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55776292
ethyl 2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478086
ethyl N-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]carbamate
CID 46411072
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119181832

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 55632993) is ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)C1CCN(C(=O)CCc2ccccc2)CC1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is VRCOYXSMTRQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-4-6-10-17-30(27-28-20(3)24(35-27)26(33)34-5-2)25(32)22-15-18-29(19-16-22)23(31)14-13-21-11-8-7-9-12-21/h7-9,11-12,22H,4-6,10,13-19H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 499.68 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55632993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).