(2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C18H26N4OS — CID 167023941

IUPAC(2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)C(C)CO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C18H26N4OS/c1-5-13-6-14-17(24-13)11(2)10-23-18(14)7-12(3)19-15(8-18)16-9-22(4)21-20-16/h6,9,11-12,15,19H,5,7-8,10H2,1-4H3/t11?,12-,15-,18-/m0/s1
InChIKeySQXMQRYCINYXOI-HOFDPTGOSA-N
MW346.50 g/mol
LogP3.28
Rot. Bonds2

About (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

(2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 167023941) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name(2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID167023941
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)C(C)CO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C18H26N4OS/c1-5-13-6-14-17(24-13)11(2)10-23-18(14)7-12(3)19-15(8-18)16-9-22(4)21-20-16/h6,9,11-12,15,19H,5,7-8,10H2,1-4H3/t11?,12-,15-,18-/m0/s1
InChIKeySQXMQRYCINYXOI-HOFDPTGOSA-N
XLogP3.28
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2'S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725826
(2'S,4S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725841
(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
CID 168912613
2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 171572117
[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 164726114
(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 168912651
(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(trideuteriomethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol;2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];(2'S,4S,6'S,7R)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-7-ol
CID 164987267
2-ethyl-2'-methyl-6'-[1-(2-methylsulfonylethyl)pyrazol-4-yl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725502
(2S,4S,6S)-4-(2-hydroxy-4-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 170108183
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol
CID 164726094
2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-one
CID 175903666

Frequently Asked Questions

What is the IUPAC name of (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 167023941) is (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)C(C)CO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1.
What is the InChIKey of (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is SQXMQRYCINYXOI-HOFDPTGOSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-5-13-6-14-17(24-13)11(2)10-23-18(14)7-12(3)19-15(8-18)16-9-22(4)21-20-16/h6,9,11-12,15,19H,5,7-8,10H2,1-4H3/t11?,12-,15-,18-/m0/s1.
What are the key properties of (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
(2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 346.50 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 167023941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).