ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate

C17H27N5O5S — CID 3245058

IUPACethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1
InChIInChI=1S/C17H27N5O5S/c1-2-27-17(24)21-7-5-14(6-8-21)20-16(23)13-3-9-22(10-4-13)28(25,26)15-11-18-12-19-15/h11-14H,2-10H2,1H3,(H,18,19)(H,20,23)
InChIKeyUYQMOBQEVYUWLL-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.55
Rot. Bonds5

About ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 3245058) has the molecular formula C17H27N5O5S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID3245058
Molecular FormulaC17H27N5O5S
Molecular Weight413.50 g/mol
Exact Mass413.17
IUPAC Nameethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1
InChIInChI=1S/C17H27N5O5S/c1-2-27-17(24)21-7-5-14(6-8-21)20-16(23)13-3-9-22(10-4-13)28(25,26)15-11-18-12-19-15/h11-14H,2-10H2,1H3,(H,18,19)(H,20,23)
InChIKeyUYQMOBQEVYUWLL-UHFFFAOYSA-N
XLogP0.55
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 3245058) is ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1.
What is the InChIKey of ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is UYQMOBQEVYUWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O5S/c1-2-27-17(24)21-7-5-14(6-8-21)20-16(23)13-3-9-22(10-4-13)28(25,26)15-11-18-12-19-15/h11-14H,2-10H2,1H3,(H,18,19)(H,20,23).
What are the key properties of ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3245058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).