2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

C18H27N5OS — CID 118746048

IUPAC2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCc1ccc(CN2CCCC3(COCCN(Cc4cn[nH]n4)C3)C2)s1
InChIInChI=1S/C18H27N5OS/c1-15-3-4-17(25-15)11-22-6-2-5-18(12-22)13-23(7-8-24-14-18)10-16-9-19-21-20-16/h3-4,9H,2,5-8,10-14H2,1H3,(H,19,20,21)
InChIKeyPHKWJDLKYVQPOK-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.29
Rot. Bonds4

About 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 118746048) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID118746048
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCc1ccc(CN2CCCC3(COCCN(Cc4cn[nH]n4)C3)C2)s1
InChIInChI=1S/C18H27N5OS/c1-15-3-4-17(25-15)11-22-6-2-5-18(12-22)13-23(7-8-24-14-18)10-16-9-19-21-20-16/h3-4,9H,2,5-8,10-14H2,1H3,(H,19,20,21)
InChIKeyPHKWJDLKYVQPOK-UHFFFAOYSA-N
XLogP2.29
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 118746048) is 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is Cc1ccc(CN2CCCC3(COCCN(Cc4cn[nH]n4)C3)C2)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is PHKWJDLKYVQPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-15-3-4-17(25-15)11-22-6-2-5-18(12-22)13-23(7-8-24-14-18)10-16-9-19-21-20-16/h3-4,9H,2,5-8,10-14H2,1H3,(H,19,20,21).
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 361.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118746048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).