(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C18H25ClN4O3S2 — CID 169139415

IUPAC(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1CC2(CCN1Cc1cn(CCS(C)(=O)=O)nn1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H25ClN4O3S2/c1-13-10-18(17-14(3-7-26-18)9-16(19)27-17)4-5-22(13)11-15-12-23(21-20-15)6-8-28(2,24)25/h9,12-13H,3-8,10-11H2,1-2H3/t13-,18?/m0/s1
InChIKeyLBKNPNCZNQBRDR-FVRDMJKUSA-N
MW445.01 g/mol
LogP2.49
Rot. Bonds5

About (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169139415) has the molecular formula C18H25ClN4O3S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169139415
Molecular FormulaC18H25ClN4O3S2
Molecular Weight445.01 g/mol
Exact Mass444.11
IUPAC Name(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1CC2(CCN1Cc1cn(CCS(C)(=O)=O)nn1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H25ClN4O3S2/c1-13-10-18(17-14(3-7-26-18)9-16(19)27-17)4-5-22(13)11-15-12-23(21-20-15)6-8-28(2,24)25/h9,12-13H,3-8,10-11H2,1-2H3/t13-,18?/m0/s1
InChIKeyLBKNPNCZNQBRDR-FVRDMJKUSA-N
XLogP2.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Related Compounds

(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139244
(2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide
CID 176883996
(2'S,7R)-2,3-dichloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139194
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
(1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 169138432
(2'S)-2-chloro-2',7-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 176762372
(2'S,7R)-2-chloro-3-(methoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139729
1-[2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-3-ethylurea
CID 169138161
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221
5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide
CID 169137863
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386
6-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-4-methylmorpholin-3-one
CID 170126699

Frequently Asked Questions

What is the IUPAC name of (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169139415) is (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1CC2(CCN1Cc1cn(CCS(C)(=O)=O)nn1)OCCc1cc(Cl)sc12.
What is the InChIKey of (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is LBKNPNCZNQBRDR-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H25ClN4O3S2/c1-13-10-18(17-14(3-7-26-18)9-16(19)27-17)4-5-22(13)11-15-12-23(21-20-15)6-8-28(2,24)25/h9,12-13H,3-8,10-11H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 445.01 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169139415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).