ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate

C25H26ClN3O4S — CID 159823414

IUPACethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(-c2nc(CCC(=O)c3ccc(Cl)s3)co2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C25H26ClN3O4S/c1-2-32-25(31)18-11-13-29(14-12-18)23(27)16-3-5-17(6-4-16)24-28-19(15-33-24)7-8-20(30)21-9-10-22(26)34-21/h3-6,9-10,15,18,27H,2,7-8,11-14H2,1H3/b27-23-
InChIKeyNMNIWJFLWQHLMS-VYIQYICTSA-N
MW500.02 g/mol
LogP5.47
Rot. Bonds8

About ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate

ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate (PubChem CID 159823414) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate
PubChem CID159823414
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Nameethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(-c2nc(CCC(=O)c3ccc(Cl)s3)co2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C25H26ClN3O4S/c1-2-32-25(31)18-11-13-29(14-12-18)23(27)16-3-5-17(6-4-16)24-28-19(15-33-24)7-8-20(30)21-9-10-22(26)34-21/h3-6,9-10,15,18,27H,2,7-8,11-14H2,1H3/b27-23-
InChIKeyNMNIWJFLWQHLMS-VYIQYICTSA-N
XLogP5.47
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one
CID 162193838
ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 91397695
ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate
CID 142175109
ethyl 1-[N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157226
ethyl 1-[N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157227
ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 50828615
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl cyclohexanecarboxylate
CID 55538994
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91566981
(3R)-1-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 95299541
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate (CID 159823414) is ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate is [H]/N=C(/c1ccc(-c2nc(CCC(=O)c3ccc(Cl)s3)co2)cc1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
The InChIKey is NMNIWJFLWQHLMS-VYIQYICTSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-2-32-25(31)18-11-13-29(14-12-18)23(27)16-3-5-17(6-4-16)24-28-19(15-33-24)7-8-20(30)21-9-10-22(26)34-21/h3-6,9-10,15,18,27H,2,7-8,11-14H2,1H3/b27-23-.
What are the key properties of ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate has a molecular weight of 500.02 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 159823414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).