(6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H26N4O3S — CID 97280661

IUPAC(6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1C[C@]2(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)/t20-/m0/s1
InChIKeyWBZXPIOITNOLPG-FQEVSTJZSA-N
MW402.52 g/mol
LogP2.63
Rot. Bonds5

About (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97280661) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97280661
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1C[C@]2(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)/t20-/m0/s1
InChIKeyWBZXPIOITNOLPG-FQEVSTJZSA-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

2-(2-methoxyethyl)-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70706736
(6S)-8-(4-chloro-2-hydroxybenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113251
8-[2-(benzotriazol-2-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863454
8-[2-(4-fluorophenyl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70729809
(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97124569
2-(2-methoxyethyl)-8-(2-methylsulfanylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72914540
8-(3-chloro-4-fluorobenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72913831
(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97130386
(6R)-8-(1-tert-butylpyrrole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97124195
(6R)-8-(2-ethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97131052
8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72935931
(6S)-2-(2-methoxyethyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97150198

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97280661) is (6S)-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 (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCN1C[C@]2(CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CCC1=O.
What is the InChIKey of (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is WBZXPIOITNOLPG-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of (6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-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 (6S)-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 97280661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).