2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C19H26N4OS — CID 165059117

IUPAC2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc2c(s1)C1(CC(c3cn(C)nn3)NC(C3CCC3)C1)OCC2
InChIInChI=1S/C19H26N4OS/c1-12-8-14-6-7-24-19(18(14)25-12)9-15(13-4-3-5-13)20-16(10-19)17-11-23(2)22-21-17/h8,11,13,15-16,20H,3-7,9-10H2,1-2H3
InChIKeyXKAXDDFYNRAVRK-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.25
Rot. Bonds2

About 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 165059117) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID165059117
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc2c(s1)C1(CC(c3cn(C)nn3)NC(C3CCC3)C1)OCC2
InChIInChI=1S/C19H26N4OS/c1-12-8-14-6-7-24-19(18(14)25-12)9-15(13-4-3-5-13)20-16(10-19)17-11-23(2)22-21-17/h8,11,13,15-16,20H,3-7,9-10H2,1-2H3
InChIKeyXKAXDDFYNRAVRK-UHFFFAOYSA-N
XLogP3.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 165059117) is 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1cc2c(s1)C1(CC(c3cn(C)nn3)NC(C3CCC3)C1)OCC2.
What is the InChIKey of 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XKAXDDFYNRAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-12-8-14-6-7-24-19(18(14)25-12)9-15(13-4-3-5-13)20-16(10-19)17-11-23(2)22-21-17/h8,11,13,15-16,20H,3-7,9-10H2,1-2H3.
What are the key properties of 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 358.51 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 165059117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).