ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate

C17H19N3O4S — CID 108504242

IUPACethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc(SC#N)cc2)CC1
InChIInChI=1S/C17H19N3O4S/c1-2-24-17(23)12-7-9-20(10-8-12)16(22)15(21)19-13-3-5-14(6-4-13)25-11-18/h3-6,12H,2,7-10H2,1H3,(H,19,21)
InChIKeyNITQPUCSQHKOAK-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.00
Rot. Bonds4

About ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate

ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate (PubChem CID 108504242) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate
PubChem CID108504242
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc(SC#N)cc2)CC1
InChIInChI=1S/C17H19N3O4S/c1-2-24-17(23)12-7-9-20(10-8-12)16(22)15(21)19-13-3-5-14(6-4-13)25-11-18/h3-6,12H,2,7-10H2,1H3,(H,19,21)
InChIKeyNITQPUCSQHKOAK-UHFFFAOYSA-N
XLogP2.00
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-anilino-2-oxoacetyl)piperidine-4-carboxylate
CID 44999677
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108502335
ethyl 1-[2-oxo-2-(4-phenoxyanilino)acetyl]piperidine-4-carboxylate
CID 108504159
[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate
CID 108509738
ethyl 1-[2-oxo-2-(pyridin-3-ylamino)acetyl]piperidine-4-carboxylate
CID 44902348
ethyl 1-[2-(2,6-dimethylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 44902571
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290
ethyl 1-[[4-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]phenyl]carbamoyl]piperidine-4-carboxylate
CID 3240420
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate (CID 108504242) is ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc(SC#N)cc2)CC1.
What is the InChIKey of ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate?
The InChIKey is NITQPUCSQHKOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-24-17(23)12-7-9-20(10-8-12)16(22)15(21)19-13-3-5-14(6-4-13)25-11-18/h3-6,12H,2,7-10H2,1H3,(H,19,21).
What are the key properties of ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 108504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).