5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one

C15H22N2O2S — CID 110201356

IUPAC5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one
SMILESCc1ccc(C(=O)N2CCCCCCNC(=O)CC2)s1
InChIInChI=1S/C15H22N2O2S/c1-12-6-7-13(20-12)15(19)17-10-5-3-2-4-9-16-14(18)8-11-17/h6-7H,2-5,8-11H2,1H3,(H,16,18)
InChIKeyLPFTUBBKPDKXGW-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.58
Rot. Bonds1

About 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one

5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one (PubChem CID 110201356) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one
PubChem CID110201356
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one
SMILESCc1ccc(C(=O)N2CCCCCCNC(=O)CC2)s1
InChIInChI=1S/C15H22N2O2S/c1-12-6-7-13(20-12)15(19)17-10-5-3-2-4-9-16-14(18)8-11-17/h6-7H,2-5,8-11H2,1H3,(H,16,18)
InChIKeyLPFTUBBKPDKXGW-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one (CID 110201356) is 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one is Cc1ccc(C(=O)N2CCCCCCNC(=O)CC2)s1.
What is the InChIKey of 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
The InChIKey is LPFTUBBKPDKXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12-6-7-13(20-12)15(19)17-10-5-3-2-4-9-16-14(18)8-11-17/h6-7H,2-5,8-11H2,1H3,(H,16,18).
What are the key properties of 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one?
5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one has a molecular weight of 294.42 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophene-2-carbonyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).