5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one

C21H28N2OS — CID 110202208

IUPAC5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESCc1ccsc1CN1CCCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C21H28N2OS/c1-17-11-14-25-20(17)16-23-13-8-3-2-7-12-22-21(24)15-19(23)18-9-5-4-6-10-18/h4-6,9-11,14,19H,2-3,7-8,12-13,15-16H2,1H3,(H,22,24)
InChIKeyOLQVALZDNUMBEX-UHFFFAOYSA-N
MW356.53 g/mol
LogP4.68
Rot. Bonds3

About 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one

5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one (PubChem CID 110202208) has the molecular formula C21H28N2OS and a molecular weight of 356.53 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
PubChem CID110202208
Molecular FormulaC21H28N2OS
Molecular Weight356.53 g/mol
Exact Mass356.19
IUPAC Name5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESCc1ccsc1CN1CCCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C21H28N2OS/c1-17-11-14-25-20(17)16-23-13-8-3-2-7-12-22-21(24)15-19(23)18-9-5-4-6-10-18/h4-6,9-11,14,19H,2-3,7-8,12-13,15-16H2,1H3,(H,22,24)
InChIKeyOLQVALZDNUMBEX-UHFFFAOYSA-N
XLogP4.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one (CID 110202208) is 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one is Cc1ccsc1CN1CCCCCCNC(=O)CC1c1ccccc1.
What is the InChIKey of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The InChIKey is OLQVALZDNUMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-17-11-14-25-20(17)16-23-13-8-3-2-7-12-22-21(24)15-19(23)18-9-5-4-6-10-18/h4-6,9-11,14,19H,2-3,7-8,12-13,15-16H2,1H3,(H,22,24).
What are the key properties of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one has a molecular weight of 356.53 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110202208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).