(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C23H34N4O3S — CID 169140109

IUPAC(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CC3(C)COCCO3)nn2)[C@@H](C)C1
InChIInChI=1S/C23H34N4O3S/c1-4-19-11-20-21(31-19)5-8-30-23(20)6-7-26(17(2)12-23)13-18-14-27(25-24-18)15-22(3)16-28-9-10-29-22/h11,14,17H,4-10,12-13,15-16H2,1-3H3/t17-,22?,23+/m0/s1
InChIKeyUVCTUFGKZHPHKG-RBNURNQNSA-N
MW446.62 g/mol
LogP3.16
Rot. Bonds5

About (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169140109) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169140109
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CC3(C)COCCO3)nn2)[C@@H](C)C1
InChIInChI=1S/C23H34N4O3S/c1-4-19-11-20-21(31-19)5-8-30-23(20)6-7-26(17(2)12-23)13-18-14-27(25-24-18)15-22(3)16-28-9-10-29-22/h11,14,17H,4-10,12-13,15-16H2,1-3H3/t17-,22?,23+/m0/s1
InChIKeyUVCTUFGKZHPHKG-RBNURNQNSA-N
XLogP3.16
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169140109) is (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CC3(C)COCCO3)nn2)[C@@H](C)C1.
What is the InChIKey of (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is UVCTUFGKZHPHKG-RBNURNQNSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-4-19-11-20-21(31-19)5-8-30-23(20)6-7-26(17(2)12-23)13-18-14-27(25-24-18)15-22(3)16-28-9-10-29-22/h11,14,17H,4-10,12-13,15-16H2,1-3H3/t17-,22?,23+/m0/s1.
What are the key properties of (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 446.62 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169140109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).