ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate

C23H33N3O3S — CID 134082422

IUPACethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3csc(C)n3)n(CCC(C)C)c2C)CC1
InChIInChI=1S/C23H33N3O3S/c1-6-29-23(28)18-8-10-25(11-9-18)22(27)19-13-21(20-14-30-17(5)24-20)26(16(19)4)12-7-15(2)3/h13-15,18H,6-12H2,1-5H3
InChIKeyHVBDCJNKUAUHQX-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.69
Rot. Bonds7

About ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate (PubChem CID 134082422) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate
PubChem CID134082422
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Nameethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3csc(C)n3)n(CCC(C)C)c2C)CC1
InChIInChI=1S/C23H33N3O3S/c1-6-29-23(28)18-8-10-25(11-9-18)22(27)19-13-21(20-14-30-17(5)24-20)26(16(19)4)12-7-15(2)3/h13-15,18H,6-12H2,1-5H3
InChIKeyHVBDCJNKUAUHQX-UHFFFAOYSA-N
XLogP4.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate
CID 134082419
N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 134082562
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-(2-amino-1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
CID 62788546
ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate
CID 134082589
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
[1-(cyclopropylmethyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 134082627
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
ethyl 1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 36710487
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate (CID 134082422) is ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3csc(C)n3)n(CCC(C)C)c2C)CC1.
What is the InChIKey of ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is HVBDCJNKUAUHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-6-29-23(28)18-8-10-25(11-9-18)22(27)19-13-21(20-14-30-17(5)24-20)26(16(19)4)12-7-15(2)3/h13-15,18H,6-12H2,1-5H3.
What are the key properties of ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 134082422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).