ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate

C17H24ClN7O5 — CID 54153949

IUPACethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
SMILESCCOC(=O)N=C(NC(=O)OCC)NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChIInChI=1S/C17H24ClN7O5/c1-3-29-16(27)23-15(24-17(28)30-4-2)22-14(26)10-12(19)21-13(11(18)20-10)25-8-6-5-7-9-25/h3-9H2,1-2H3,(H2,19,21)(H2,22,23,24,26,27,28)
InChIKeyOJSQVGFPGOHAGX-UHFFFAOYSA-N
MW441.88 g/mol
LogP1.69
Rot. Bonds4

About ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate

ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate (PubChem CID 54153949) has the molecular formula C17H24ClN7O5 and a molecular weight of 441.88 g/mol. Its IUPAC name is ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
PubChem CID54153949
Molecular FormulaC17H24ClN7O5
Molecular Weight441.88 g/mol
Exact Mass441.15
IUPAC Nameethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
SMILESCCOC(=O)N=C(NC(=O)OCC)NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChIInChI=1S/C17H24ClN7O5/c1-3-29-16(27)23-15(24-17(28)30-4-2)22-14(26)10-12(19)21-13(11(18)20-10)25-8-6-5-7-9-25/h3-9H2,1-2H3,(H2,19,21)(H2,22,23,24,26,27,28)
InChIKeyOJSQVGFPGOHAGX-UHFFFAOYSA-N
XLogP1.69
TPSA161.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54258938
propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate
CID 88783568
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 173443286
3-amino-5-(azepan-1-yl)-6-chloropyrazine-2-carboxamide
CID 102060931
methyl 3-amino-6-chloro-5-piperazin-1-ylpyrazine-2-carboxylate;hydrochloride
CID 90674683
5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 11472419
ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
CID 173443331
methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate
CID 58870289
ethyl 5-chloro-2-piperidin-1-yl-1,3-thiazole-4-carboxylate
CID 97035612
methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate
CID 142340133
3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide
CID 58767448
methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate
CID 88978264

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate?
The IUPAC name of ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate (CID 54153949) is ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate.
What is the SMILES notation for ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate?
The canonical SMILES for ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate is CCOC(=O)N=C(NC(=O)OCC)NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N.
What is the InChIKey of ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate?
The InChIKey is OJSQVGFPGOHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN7O5/c1-3-29-16(27)23-15(24-17(28)30-4-2)22-14(26)10-12(19)21-13(11(18)20-10)25-8-6-5-7-9-25/h3-9H2,1-2H3,(H2,19,21)(H2,22,23,24,26,27,28).
What are the key properties of ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate?
ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate has a molecular weight of 441.88 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate is sourced from PubChem (CID 54153949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).