9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one

C15H22N2O3S — CID 110201485

IUPAC9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)c2cccs2)CCCC(CO)CCN1
InChIInChI=1S/C15H22N2O3S/c18-11-12-3-1-8-17(9-6-14(19)16-7-5-12)15(20)13-4-2-10-21-13/h2,4,10,12,18H,1,3,5-9,11H2,(H,16,19)
InChIKeyFDNGXGHHVNENAB-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.49
Rot. Bonds2

About 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one

9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one (PubChem CID 110201485) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one
PubChem CID110201485
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)c2cccs2)CCCC(CO)CCN1
InChIInChI=1S/C15H22N2O3S/c18-11-12-3-1-8-17(9-6-14(19)16-7-5-12)15(20)13-4-2-10-21-13/h2,4,10,12,18H,1,3,5-9,11H2,(H,16,19)
InChIKeyFDNGXGHHVNENAB-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one (CID 110201485) is 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)c2cccs2)CCCC(CO)CCN1.
What is the InChIKey of 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
The InChIKey is FDNGXGHHVNENAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c18-11-12-3-1-8-17(9-6-14(19)16-7-5-12)15(20)13-4-2-10-21-13/h2,4,10,12,18H,1,3,5-9,11H2,(H,16,19).
What are the key properties of 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one has a molecular weight of 310.42 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-5-(thiophene-2-carbonyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).