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

C30H29Cl2N3O3S — CID 134082589

IUPACethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3csc(-c4ccccc4Cl)n3)n(Cc3cccc(Cl)c3)c2C)C1
InChIInChI=1S/C30H29Cl2N3O3S/c1-3-38-30(37)21-9-7-13-34(17-21)29(36)24-15-27(35(19(24)2)16-20-8-6-10-22(31)14-20)26-18-39-28(33-26)23-11-4-5-12-25(23)32/h4-6,8,10-12,14-15,18,21H,3,7,9,13,16-17H2,1-2H3
InChIKeyUROKCQWMAOWCBH-UHFFFAOYSA-N
MW582.55 g/mol
LogP7.36
Rot. Bonds7

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

ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate (PubChem CID 134082589) has the molecular formula C30H29Cl2N3O3S and a molecular weight of 582.55 g/mol. Its IUPAC name is ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate
PubChem CID134082589
Molecular FormulaC30H29Cl2N3O3S
Molecular Weight582.55 g/mol
Exact Mass581.13
IUPAC Nameethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3csc(-c4ccccc4Cl)n3)n(Cc3cccc(Cl)c3)c2C)C1
InChIInChI=1S/C30H29Cl2N3O3S/c1-3-38-30(37)21-9-7-13-34(17-21)29(36)24-15-27(35(19(24)2)16-20-8-6-10-22(31)14-20)26-18-39-28(33-26)23-11-4-5-12-25(23)32/h4-6,8,10-12,14-15,18,21H,3,7,9,13,16-17H2,1-2H3
InChIKeyUROKCQWMAOWCBH-UHFFFAOYSA-N
XLogP7.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
CID 93000733
ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 1147643
ethyl 1-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylate
CID 42922757
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
CID 42785349
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
CID 92887818
ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate
CID 42942112
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 46920428
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate (CID 134082589) is ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3csc(-c4ccccc4Cl)n3)n(Cc3cccc(Cl)c3)c2C)C1.
What is the InChIKey of ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is UROKCQWMAOWCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O3S/c1-3-38-30(37)21-9-7-13-34(17-21)29(36)24-15-27(35(19(24)2)16-20-8-6-10-22(31)14-20)26-18-39-28(33-26)23-11-4-5-12-25(23)32/h4-6,8,10-12,14-15,18,21H,3,7,9,13,16-17H2,1-2H3.
What are the key properties of ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 582.55 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 134082589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).