2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

C18H24N4OS — CID 133140804

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESCCn1cc(CN2CC3(CC(OCc4cccnc4)CS3)C2)cn1
InChIInChI=1S/C18H24N4OS/c1-2-22-10-16(8-20-22)9-21-13-18(14-21)6-17(12-24-18)23-11-15-4-3-5-19-7-15/h3-5,7-8,10,17H,2,6,9,11-14H2,1H3
InChIKeyDXGZYDQFYBHNAY-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.57
Rot. Bonds6

About 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (PubChem CID 133140804) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
PubChem CID133140804
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESCCn1cc(CN2CC3(CC(OCc4cccnc4)CS3)C2)cn1
InChIInChI=1S/C18H24N4OS/c1-2-22-10-16(8-20-22)9-21-13-18(14-21)6-17(12-24-18)23-11-15-4-3-5-19-7-15/h3-5,7-8,10,17H,2,6,9,11-14H2,1H3
InChIKeyDXGZYDQFYBHNAY-UHFFFAOYSA-N
XLogP2.57
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677497
2-methyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677285
(7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124912506
2-(cyclobutylmethyl)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677421
2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155862399
2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 171695012
7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 171694485
2-[[(7R)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124831321
(7R)-N,N-dimethyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-sulfonamide
CID 124805254
2-[(1-propan-2-ylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 133140271
(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131692468
2-cyclopentyl-1-[(7S)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124795660

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (CID 133140804) is 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is CCn1cc(CN2CC3(CC(OCc4cccnc4)CS3)C2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The InChIKey is DXGZYDQFYBHNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-22-10-16(8-20-22)9-21-13-18(14-21)6-17(12-24-18)23-11-15-4-3-5-19-7-15/h3-5,7-8,10,17H,2,6,9,11-14H2,1H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane has a molecular weight of 344.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 133140804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).