ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate

C24H27ClN4O4S — CID 91397695

IUPACethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H27ClN4O4S/c1-2-32-24(31)17-9-11-29(12-10-17)22(26)16-5-3-15(4-6-16)19-13-18(33-28-19)14-27-23(30)20-7-8-21(25)34-20/h3-8,13,17-18,26,28H,2,9-12,14H2,1H3,(H,27,30)/b26-22-
InChIKeyVMHMABPQRJGYOE-ROMGYVFFSA-N
MW503.02 g/mol
LogP3.68
Rot. Bonds7

About ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate

ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate (PubChem CID 91397695) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
PubChem CID91397695
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Nameethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H27ClN4O4S/c1-2-32-24(31)17-9-11-29(12-10-17)22(26)16-5-3-15(4-6-16)19-13-18(33-28-19)14-27-23(30)20-7-8-21(25)34-20/h3-8,13,17-18,26,28H,2,9-12,14H2,1H3,(H,27,30)/b26-22-
InChIKeyVMHMABPQRJGYOE-ROMGYVFFSA-N
XLogP3.68
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.68
H-Bond Donors ≤ 53
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

5-chloro-N-[[3-[4-(1-methylimidazolidin-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91445308
ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 159823414
ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate
CID 142175109
5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91566981
5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91474816
5-chloro-N-[[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91515602
5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91259746
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
CID 143160679
S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 71505720

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate (CID 91397695) is ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate is [H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
The InChIKey is VMHMABPQRJGYOE-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c1-2-32-24(31)17-9-11-29(12-10-17)22(26)16-5-3-15(4-6-16)19-13-18(33-28-19)14-27-23(30)20-7-8-21(25)34-20/h3-8,13,17-18,26,28H,2,9-12,14H2,1H3,(H,27,30)/b26-22-.
What are the key properties of ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate?
ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate has a molecular weight of 503.02 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91397695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).