ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate

C17H26N4O5S — CID 3244499

IUPACethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C1
InChIInChI=1S/C17H26N4O5S/c1-2-26-17(23)14-4-3-7-20(11-14)16(22)13-5-8-21(9-6-13)27(24,25)15-10-18-12-19-15/h10,12-14H,2-9,11H2,1H3,(H,18,19)
InChIKeyGOCFAOXJKRRLOZ-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.61
Rot. Bonds5

About ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 3244499) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID3244499
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Nameethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C1
InChIInChI=1S/C17H26N4O5S/c1-2-26-17(23)14-4-3-7-20(11-14)16(22)13-5-8-21(9-6-13)27(24,25)15-10-18-12-19-15/h10,12-14H,2-9,11H2,1H3,(H,18,19)
InChIKeyGOCFAOXJKRRLOZ-UHFFFAOYSA-N
XLogP0.61
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylhexyl)-1-(1H-imidazol-4-ylsulfonyl)-3-piperidinecarboxamide
CID 5307411
methyl 2-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]amino]acetate
CID 20856458
1-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-4-yl]carbonyl}-4-methylpiperazine
CID 3241121
1-(1H-imidazol-4-ylsulfonyl)-4-[(4-methylpiperidin-1-yl)carbonyl]piperidine
CID 3241075
ethyl 1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxylate
CID 3245834
ethyl 4-({[1-(1H-imidazol-4-ylsulfonyl)piperidin-4-yl]carbonyl}amino)piperidine-1-carboxylate
CID 3245058
1-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-3-yl]carbonyl}-3,5-dimethylpiperidine
CID 16194491
1-[8-(1H-imidazol-4-ylsulfonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-1-ethanone
CID 91922168
9-[4-(Methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one
CID 110200121
1-(1H-imidazol-4-ylsulfonyl)piperidine-3-carboxylic acid
CID 3450940
1-(1H-imidazol-5-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5323033
1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 15994921

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate (CID 3244499) is ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C1.
What is the InChIKey of ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is GOCFAOXJKRRLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-2-26-17(23)14-4-3-7-20(11-14)16(22)13-5-8-21(9-6-13)27(24,25)15-10-18-12-19-15/h10,12-14H,2-9,11H2,1H3,(H,18,19).
What are the key properties of ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3244499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).