2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H26N4O3S — CID 72907071

IUPAC2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CCC1=O
InChIInChI=1S/C20H26N4O3S/c1-27-9-8-23-13-20(6-3-18(23)25)5-2-7-24(14-20)19(26)17-11-16(21-22-17)15-4-10-28-12-15/h4,10-12H,2-3,5-9,13-14H2,1H3,(H,21,22)
InChIKeyWBZXPIOITNOLPG-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.63
Rot. Bonds5

About 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72907071) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72907071
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CCC1=O
InChIInChI=1S/C20H26N4O3S/c1-27-9-8-23-13-20(6-3-18(23)25)5-2-7-24(14-20)19(26)17-11-16(21-22-17)15-4-10-28-12-15/h4,10-12H,2-3,5-9,13-14H2,1H3,(H,21,22)
InChIKeyWBZXPIOITNOLPG-UHFFFAOYSA-N
XLogP2.63
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-Dimethylbenzenesulfonyl)-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910800
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CID 45827434
N-[(4-fluorophenyl)methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 49790776
N-{cis-3-[2-(methoxymethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]cyclobutyl}-3-(3-thienyl)-1H-pyrazole-5-carboxamide
CID 136662020
5-(5-methylthiophen-2-yl)-N-(2-morpholin-4-ylethyl)-1H-pyrazole-3-carboxamide
CID 45818567
N-cyclopropyl-N-(2-methoxyethyl)-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 45828609
1-[3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49676923
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 53498731
(5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 56814125
5-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 71927144
5-[1-(3-thiophen-3-ylpropanoyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 72121249
N-(2-fluorophenyl)-3-(1-(thiophene-2-carbonyl)piperidin-4-yl)-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72907071) is 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CCC1=O.
What is the InChIKey of 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is WBZXPIOITNOLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-27-9-8-23-13-20(6-3-18(23)25)5-2-7-24(14-20)19(26)17-11-16(21-22-17)15-4-10-28-12-15/h4,10-12H,2-3,5-9,13-14H2,1H3,(H,21,22).
What are the key properties of 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72907071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).