1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

C21H25N5O5S — CID 3870106

IUPAC1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2c([N+](=O)[O-])c(C)nn2C)C3)s1
InChIInChI=1S/C21H25N5O5S/c1-13-17(26(30)31)18(23(3)22-13)20(29)25-11-8-21(12-25)6-9-24(10-7-21)19(28)16-5-4-15(32-16)14(2)27/h4-5H,6-12H2,1-3H3
InChIKeyBYDVIDXCFGOODC-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.67
Rot. Bonds4

About 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (PubChem CID 3870106) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
PubChem CID3870106
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2c([N+](=O)[O-])c(C)nn2C)C3)s1
InChIInChI=1S/C21H25N5O5S/c1-13-17(26(30)31)18(23(3)22-13)20(29)25-11-8-21(12-25)6-9-24(10-7-21)19(28)16-5-4-15(32-16)14(2)27/h4-5H,6-12H2,1-3H3
InChIKeyBYDVIDXCFGOODC-UHFFFAOYSA-N
XLogP2.67
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3868403
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3780780
1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
CID 3333851
[(1R)-2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
CID 74227486
[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
CID 3777695
methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 3861889
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3598762
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933082
1-[5-[(4S)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933083
1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3821331

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (CID 3870106) is 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2c([N+](=O)[O-])c(C)nn2C)C3)s1.
What is the InChIKey of 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is BYDVIDXCFGOODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-13-17(26(30)31)18(23(3)22-13)20(29)25-11-8-21(12-25)6-9-24(10-7-21)19(28)16-5-4-15(32-16)14(2)27/h4-5H,6-12H2,1-3H3.
What are the key properties of 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 459.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 3870106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).