5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one

C23H27ClN2OS — CID 57303992

IUPAC5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one
SMILESO=C1CC2(CCCCC2Cc2cccc(Cl)c2)SCCN1Cc1cccnc1
InChIInChI=1S/C23H27ClN2OS/c24-21-8-3-5-18(14-21)13-20-7-1-2-9-23(20)15-22(27)26(11-12-28-23)17-19-6-4-10-25-16-19/h3-6,8,10,14,16,20H,1-2,7,9,11-13,15,17H2
InChIKeyTYBXYRAOJOIHRY-UHFFFAOYSA-N
MW415.00 g/mol
LogP5.37
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one

5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one (PubChem CID 57303992) has the molecular formula C23H27ClN2OS and a molecular weight of 415.00 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one
PubChem CID57303992
Molecular FormulaC23H27ClN2OS
Molecular Weight415.00 g/mol
Exact Mass414.15
IUPAC Name5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one
SMILESO=C1CC2(CCCCC2Cc2cccc(Cl)c2)SCCN1Cc1cccnc1
InChIInChI=1S/C23H27ClN2OS/c24-21-8-3-5-18(14-21)13-20-7-1-2-9-23(20)15-22(27)26(11-12-28-23)17-19-6-4-10-25-16-19/h3-6,8,10,14,16,20H,1-2,7,9,11-13,15,17H2
InChIKeyTYBXYRAOJOIHRY-UHFFFAOYSA-N
XLogP5.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.00
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one (CID 57303992) is 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one is O=C1CC2(CCCCC2Cc2cccc(Cl)c2)SCCN1Cc1cccnc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one?
The InChIKey is TYBXYRAOJOIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2OS/c24-21-8-3-5-18(14-21)13-20-7-1-2-9-23(20)15-22(27)26(11-12-28-23)17-19-6-4-10-25-16-19/h3-6,8,10,14,16,20H,1-2,7,9,11-13,15,17H2.
What are the key properties of 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one?
5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one has a molecular weight of 415.00 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one is sourced from PubChem (CID 57303992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).