4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide

C20H26N4O4S2 — CID 110199763

IUPAC4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2cccs2)CCCC(C(=O)NCc2ccncc2)CCN1
InChIInChI=1S/C20H26N4O4S2/c25-18-8-13-24(30(27,28)19-4-2-14-29-19)12-1-3-17(7-11-22-18)20(26)23-15-16-5-9-21-10-6-16/h2,4-6,9-10,14,17H,1,3,7-8,11-13,15H2,(H,22,25)(H,23,26)
InChIKeyWKHXKNLYEBZXON-UHFFFAOYSA-N
MW450.59 g/mol
LogP1.76
Rot. Bonds5

About 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide

4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199763) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199763
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC Name4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2cccs2)CCCC(C(=O)NCc2ccncc2)CCN1
InChIInChI=1S/C20H26N4O4S2/c25-18-8-13-24(30(27,28)19-4-2-14-29-19)12-1-3-17(7-11-22-18)20(26)23-15-16-5-9-21-10-6-16/h2,4-6,9-10,14,17H,1,3,7-8,11-13,15H2,(H,22,25)(H,23,26)
InChIKeyWKHXKNLYEBZXON-UHFFFAOYSA-N
XLogP1.76
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 35615339
(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 30392383
(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41059893
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
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
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 36527366

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide (CID 110199763) is 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(S(=O)(=O)c2cccs2)CCCC(C(=O)NCc2ccncc2)CCN1.
What is the InChIKey of 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is WKHXKNLYEBZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c25-18-8-13-24(30(27,28)19-4-2-14-29-19)12-1-3-17(7-11-22-18)20(26)23-15-16-5-9-21-10-6-16/h2,4-6,9-10,14,17H,1,3,7-8,11-13,15H2,(H,22,25)(H,23,26).
What are the key properties of 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).