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]

C21H28ClN3O2S — CID 167024113

IUPAC2-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]
SMILESCC1CC2(COCCc3cc(Cl)sc32)CC(c2cc(C3CCOCC3)n[nH]2)N1
InChIInChI=1S/C21H28ClN3O2S/c1-13-10-21(12-27-7-4-15-8-19(22)28-20(15)21)11-18(23-13)17-9-16(24-25-17)14-2-5-26-6-3-14/h8-9,13-14,18,23H,2-7,10-12H2,1H3,(H,24,25)
InChIKeySIHVXZDYGIQDSB-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.34
Rot. Bonds2

About 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]

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] (PubChem CID 167024113) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name2-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]
PubChem CID167024113
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Name2-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]
SMILESCC1CC2(COCCc3cc(Cl)sc32)CC(c2cc(C3CCOCC3)n[nH]2)N1
InChIInChI=1S/C21H28ClN3O2S/c1-13-10-21(12-27-7-4-15-8-19(22)28-20(15)21)11-18(23-13)17-9-16(24-25-17)14-2-5-26-6-3-14/h8-9,13-14,18,23H,2-7,10-12H2,1H3,(H,24,25)
InChIKeySIHVXZDYGIQDSB-UHFFFAOYSA-N
XLogP4.34
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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] with MolForge

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Related Compounds

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
5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine
CID 167024038
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
2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]
CID 167024424
(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826834
2-chloro-2'-methyl-6'-(6-methyl-2-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726128
2-chloro-2'-methyl-6'-(2-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726138
(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
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'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725563
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725631

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC1CC2(COCCc3cc(Cl)sc32)CC(c2cc(C3CCOCC3)n[nH]2)N1.
What is the InChIKey of 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]?
The InChIKey is SIHVXZDYGIQDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-13-10-21(12-27-7-4-15-8-19(22)28-20(15)21)11-18(23-13)17-9-16(24-25-17)14-2-5-26-6-3-14/h8-9,13-14,18,23H,2-7,10-12H2,1H3,(H,24,25).
What are the key properties of 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]?
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] has a molecular weight of 421.99 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 167024113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).