2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]

C18H25ClN4O2S — CID 167024149

IUPAC2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]
SMILESCOc1nn(C)cc1C1CC2(CNOCCc3cc(Cl)sc32)CC(C)N1
InChIInChI=1S/C18H25ClN4O2S/c1-11-7-18(8-14(21-11)13-9-23(2)22-17(13)24-3)10-20-25-5-4-12-6-15(19)26-16(12)18/h6,9,11,14,20-21H,4-5,7-8,10H2,1-3H3
InChIKeyKWZFRKFRRCGCIV-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.97
Rot. Bonds2

About 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]

2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine] (PubChem CID 167024149) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]
PubChem CID167024149
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]
SMILESCOc1nn(C)cc1C1CC2(CNOCCc3cc(Cl)sc32)CC(C)N1
InChIInChI=1S/C18H25ClN4O2S/c1-11-7-18(8-14(21-11)13-9-23(2)22-17(13)24-3)10-20-25-5-4-12-6-15(19)26-16(12)18/h6,9,11,14,20-21H,4-5,7-8,10H2,1-3H3
InChIKeyKWZFRKFRRCGCIV-UHFFFAOYSA-N
XLogP2.97
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine] with MolForge

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Related Compounds

2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]
CID 167024424
2-chloro-2'-methyl-6'-[3-(oxan-4-yl)-1H-pyrazol-5-yl]spiro[5,7-dihydro-4H-thieno[2,3-d]oxepine-8,4'-piperidine]
CID 167024113
2-chloro-2'-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-6'-methylspiro[5,7-dihydro-4H-thieno[2,3-d]oxepine-8,4'-piperidine]
CID 167024477
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]pyrimidin-2-amine
CID 164725799
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
CID 164726164
2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725702
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-N-methylpyrimidin-2-amine
CID 164725678
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 165027170
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methylpyrazin-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726079
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'S,6'S,7S)-2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726085

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]?
The IUPAC name of 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine] (CID 167024149) is 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine] is COc1nn(C)cc1C1CC2(CNOCCc3cc(Cl)sc32)CC(C)N1.
What is the InChIKey of 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]?
The InChIKey is KWZFRKFRRCGCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-11-7-18(8-14(21-11)13-9-23(2)22-17(13)24-3)10-20-25-5-4-12-6-15(19)26-16(12)18/h6,9,11,14,20-21H,4-5,7-8,10H2,1-3H3.
What are the key properties of 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]?
2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine] has a molecular weight of 396.94 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine] is sourced from PubChem (CID 167024149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).