(1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C13H19ClN2OS — CID 155914943

IUPAC(1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(Cc1sccc1Cl)C2
InChIInChI=1S/C13H19ClN2OS/c1-15-4-10-5-16(6-11(15)9-17-8-10)7-13-12(14)2-3-18-13/h2-3,10-11H,4-9H2,1H3/t10-,11+/m1/s1
InChIKeyRUYFYISBOUPNQP-MNOVXSKESA-N
MW286.83 g/mol
LogP2.16
Rot. Bonds2

About (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 155914943) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID155914943
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name(1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(Cc1sccc1Cl)C2
InChIInChI=1S/C13H19ClN2OS/c1-15-4-10-5-16(6-11(15)9-17-8-10)7-13-12(14)2-3-18-13/h2-3,10-11H,4-9H2,1H3/t10-,11+/m1/s1
InChIKeyRUYFYISBOUPNQP-MNOVXSKESA-N
XLogP2.16
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 155914943) is (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is CN1C[C@H]2COC[C@@H]1CN(Cc1sccc1Cl)C2.
What is the InChIKey of (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is RUYFYISBOUPNQP-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-15-4-10-5-16(6-11(15)9-17-8-10)7-13-12(14)2-3-18-13/h2-3,10-11H,4-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 286.83 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 155914943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).