(1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C18H28N2O2S — CID 110202338

IUPAC(1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ccc(CN2CCCOCCNC(=O)[C@@H]3CCCC[C@@H]32)s1
InChIInChI=1S/C18H28N2O2S/c1-14-7-8-15(23-14)13-20-10-4-11-22-12-9-19-18(21)16-5-2-3-6-17(16)20/h7-8,16-17H,2-6,9-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyFPLATDLWVNQYMP-SJORKVTESA-N
MW336.50 g/mol
LogP2.95
Rot. Bonds2

About (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202338) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202338
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ccc(CN2CCCOCCNC(=O)[C@@H]3CCCC[C@@H]32)s1
InChIInChI=1S/C18H28N2O2S/c1-14-7-8-15(23-14)13-20-10-4-11-22-12-9-19-18(21)16-5-2-3-6-17(16)20/h7-8,16-17H,2-6,9-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyFPLATDLWVNQYMP-SJORKVTESA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110202338) is (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cc1ccc(CN2CCCOCCNC(=O)[C@@H]3CCCC[C@@H]32)s1.
What is the InChIKey of (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is FPLATDLWVNQYMP-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14-7-8-15(23-14)13-20-10-4-11-22-12-9-19-18(21)16-5-2-3-6-17(16)20/h7-8,16-17H,2-6,9-13H2,1H3,(H,19,21)/t16-,17+/m1/s1.
What are the key properties of (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 336.50 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(5-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).