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

C15H24N2OS — CID 110201401

IUPAC5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(CN2CCCCCCNC(=O)CC2)s1
InChIInChI=1S/C15H24N2OS/c1-13-6-7-14(19-13)12-17-10-5-3-2-4-9-16-15(18)8-11-17/h6-7H,2-5,8-12H2,1H3,(H,16,18)
InChIKeyMKOLNZBXZRWIIB-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.94
Rot. Bonds2

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

5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201401) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one
PubChem CID110201401
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(CN2CCCCCCNC(=O)CC2)s1
InChIInChI=1S/C15H24N2OS/c1-13-6-7-14(19-13)12-17-10-5-3-2-4-9-16-15(18)8-11-17/h6-7H,2-5,8-12H2,1H3,(H,16,18)
InChIKeyMKOLNZBXZRWIIB-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(thiophen-2-yl)methyl]cyclopropanecarboxamide
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N,2,2-trimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 60236671
3,3-dimethyl-N-(2-thienylmethyl)butanamide
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Icosa-5,8,11,14-tetraenoic acid (2-thiophen-2-yl-ethyl)-amide
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N,N'-bis(2-thienylmethyl)hexanediamide
CID 2165960
N-(2-thienylmethyl)-3-{2-[N-(2-thienylmethyl)carbamoyl]ethylthio}propanamide
CID 2169342
2-methyl-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]propanamide
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N-[1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl]-2-methylpropanamide
CID 4654599
3-amino-N-[4-[5-(4-aminobutyl)thiophen-2-yl]butyl]butanamide
CID 16126185

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one (CID 110201401) is 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one is Cc1ccc(CN2CCCCCCNC(=O)CC2)s1.
What is the InChIKey of 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
The InChIKey is MKOLNZBXZRWIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-13-6-7-14(19-13)12-17-10-5-3-2-4-9-16-15(18)8-11-17/h6-7H,2-5,8-12H2,1H3,(H,16,18).
What are the key properties of 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one has a molecular weight of 280.44 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).