N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

C23H40N6O4S — CID 110199988

IUPACN-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCCN1CCC(CCNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C23H40N6O4S/c1-3-28-14-8-19(9-15-28)6-11-25-23(31)20-5-4-13-29(16-10-21(30)24-12-7-20)34(32,33)22-17-27(2)18-26-22/h17-20H,3-16H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyXIDZNPRRAQADGN-UHFFFAOYSA-N
MW496.68 g/mol
LogP0.96
Rot. Bonds7

About N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199988) has the molecular formula C23H40N6O4S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199988
Molecular FormulaC23H40N6O4S
Molecular Weight496.68 g/mol
Exact Mass496.28
IUPAC NameN-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCCN1CCC(CCNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C23H40N6O4S/c1-3-28-14-8-19(9-15-28)6-11-25-23(31)20-5-4-13-29(16-10-21(30)24-12-7-20)34(32,33)22-17-27(2)18-26-22/h17-20H,3-16H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyXIDZNPRRAQADGN-UHFFFAOYSA-N
XLogP0.96
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199977
1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199965
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199981
1-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199822
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199806
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
N-cycloheptyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085415
N-(3,4-dimethylphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958671
1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199923

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199988) is N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is CCN1CCC(CCNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1.
What is the InChIKey of N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is XIDZNPRRAQADGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O4S/c1-3-28-14-8-19(9-15-28)6-11-25-23(31)20-5-4-13-29(16-10-21(30)24-12-7-20)34(32,33)22-17-27(2)18-26-22/h17-20H,3-16H2,1-2H3,(H,24,30)(H,25,31).
What are the key properties of N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).