2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride

C18H27Cl2N5O2S — CID 155938144

IUPAC2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride
SMILESCl.Cl.Cn1nc(-c2cc3c(s2)C2(CCNCC2)OCC3)nc1N1CCOCC1
InChIInChI=1S/C18H25N5O2S.2ClH/c1-22-17(23-7-10-24-11-8-23)20-16(21-22)14-12-13-2-9-25-18(15(13)26-14)3-5-19-6-4-18;;/h12,19H,2-11H2,1H3;2*1H
InChIKeyDGLSKOUTGIFMFS-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.38
Rot. Bonds2

About 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride

2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride (PubChem CID 155938144) has the molecular formula C18H27Cl2N5O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride.

Molecular Properties

Compound Name2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride
PubChem CID155938144
Molecular FormulaC18H27Cl2N5O2S
Molecular Weight448.42 g/mol
Exact Mass447.13
IUPAC Name2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride
SMILESCl.Cl.Cn1nc(-c2cc3c(s2)C2(CCNCC2)OCC3)nc1N1CCOCC1
InChIInChI=1S/C18H25N5O2S.2ClH/c1-22-17(23-7-10-24-11-8-23)20-16(21-22)14-12-13-2-9-25-18(15(13)26-14)3-5-19-6-4-18;;/h12,19H,2-11H2,1H3;2*1H
InChIKeyDGLSKOUTGIFMFS-UHFFFAOYSA-N
XLogP2.38
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyrimidin-4-amine
CID 155504472
acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 155972643
N-(2-morpholin-4-ylethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162634817
formic acid;2-(1H-indol-7-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 155940076
N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162633332
5-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)pyridin-3-amine
CID 72919049
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone
CID 164699150
4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine
CID 121498404
4-[2-methyl-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 72897554
4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)morpholine
CID 51000286
1'-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-N,N-dimethylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-2-amine
CID 176503652
[2-(6-methyl-2-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-(1H-pyrrol-2-yl)methanone
CID 155496253

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride?
The IUPAC name of 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride (CID 155938144) is 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride.
What is the SMILES notation for 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride?
The canonical SMILES for 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride is Cl.Cl.Cn1nc(-c2cc3c(s2)C2(CCNCC2)OCC3)nc1N1CCOCC1.
What is the InChIKey of 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride?
The InChIKey is DGLSKOUTGIFMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.2ClH/c1-22-17(23-7-10-24-11-8-23)20-16(21-22)14-12-13-2-9-25-18(15(13)26-14)3-5-19-6-4-18;;/h12,19H,2-11H2,1H3;2*1H.
What are the key properties of 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride?
2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride has a molecular weight of 448.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride is sourced from PubChem (CID 155938144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).