1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide

C21H30N6O4S — CID 110199977

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccn3)CCNC(=O)CC2)c1
InChIInChI=1S/C21H30N6O4S/c1-26-15-20(25-16-26)32(30,31)27-13-4-5-17(7-11-23-19(28)9-14-27)21(29)24-12-8-18-6-2-3-10-22-18/h2-3,6,10,15-17H,4-5,7-9,11-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyHJODTMGGTSHQST-UHFFFAOYSA-N
MW462.58 g/mol
LogP0.47
Rot. Bonds6

About 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide

1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199977) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199977
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccn3)CCNC(=O)CC2)c1
InChIInChI=1S/C21H30N6O4S/c1-26-15-20(25-16-26)32(30,31)27-13-4-5-17(7-11-23-19(28)9-14-27)21(29)24-12-8-18-6-2-3-10-22-18/h2-3,6,10,15-17H,4-5,7-9,11-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyHJODTMGGTSHQST-UHFFFAOYSA-N
XLogP0.47
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199965
N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199988
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199981
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
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
(3R)-1-benzylsulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 1445005
1-(5-methylthiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 55526975
1-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199822
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
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 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199977) is 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide is Cn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccn3)CCNC(=O)CC2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is HJODTMGGTSHQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-26-15-20(25-16-26)32(30,31)27-13-4-5-17(7-11-23-19(28)9-14-27)21(29)24-12-8-18-6-2-3-10-22-18/h2-3,6,10,15-17H,4-5,7-9,11-14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).