[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

C20H26ClN5OS — CID 142482907

IUPAC[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4)C3)CC2)n1
InChIInChI=1S/C20H26ClN5OS/c1-28-23-18-6-10-26(22-18)19(27)25-12-8-20(9-13-25)7-11-24(15-20)14-16-2-4-17(21)5-3-16/h2-6,10H,7-9,11-15H2,1H3,(H,22,23)
InChIKeyJIWWIOMDJFEZST-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.18
Rot. Bonds4

About [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (PubChem CID 142482907) has the molecular formula C20H26ClN5OS and a molecular weight of 419.98 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
PubChem CID142482907
Molecular FormulaC20H26ClN5OS
Molecular Weight419.98 g/mol
Exact Mass419.15
IUPAC Name[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4)C3)CC2)n1
InChIInChI=1S/C20H26ClN5OS/c1-28-23-18-6-10-26(22-18)19(27)25-12-8-20(9-13-25)7-11-24(15-20)14-16-2-4-17(21)5-3-16/h2-6,10H,7-9,11-15H2,1H3,(H,22,23)
InChIKeyJIWWIOMDJFEZST-UHFFFAOYSA-N
XLogP4.18
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315789
[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315810
1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one
CID 163513441
[1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315585
N-[1-[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332034
1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158479032
[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 157274084
2-(4-chlorophenyl)-1-[7-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408658
4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 159190755
1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158085827
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 158059799
2-benzyl-N-(2,5-dimethylpyrazol-3-yl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 127685633

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The IUPAC name of [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (CID 142482907) is [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is CSNc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4)C3)CC2)n1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The InChIKey is JIWWIOMDJFEZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5OS/c1-28-23-18-6-10-26(22-18)19(27)25-12-8-20(9-13-25)7-11-24(15-20)14-16-2-4-17(21)5-3-16/h2-6,10H,7-9,11-15H2,1H3,(H,22,23).
What are the key properties of [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone has a molecular weight of 419.98 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 142482907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).