N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

C28H33N5OS — CID 3798066

IUPACN-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)c4cnn(-c5ccccc5)c4C)C3)CC2)c1
InChIInChI=1S/C28H33N5OS/c1-20-15-21(2)17-23(16-20)30-27(35)31-12-9-28(10-13-31)11-14-32(19-28)26(34)25-18-29-33(22(25)3)24-7-5-4-6-8-24/h4-8,15-18H,9-14,19H2,1-3H3,(H,30,35)
InChIKeyMTEITVMZNAWQFA-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.12
Rot. Bonds3

About N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3798066) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
PubChem CID3798066
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC NameN-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)c4cnn(-c5ccccc5)c4C)C3)CC2)c1
InChIInChI=1S/C28H33N5OS/c1-20-15-21(2)17-23(16-20)30-27(35)31-12-9-28(10-13-31)11-14-32(19-28)26(34)25-18-29-33(22(25)3)24-7-5-4-6-8-24/h4-8,15-18H,9-14,19H2,1-3H3,(H,30,35)
InChIKeyMTEITVMZNAWQFA-UHFFFAOYSA-N
XLogP5.12
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
5,7-dimethyl-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739905
N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3722679
(5-methyl-1-phenylpyrazol-4-yl)-(1,3-thiazolidin-3-yl)methanone
CID 122332028
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016
ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3565251
N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 34424786
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
CID 120807474
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (CID 3798066) is N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)c4cnn(-c5ccccc5)c4C)C3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is MTEITVMZNAWQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-20-15-21(2)17-23(16-20)30-27(35)31-12-9-28(10-13-31)11-14-32(19-28)26(34)25-18-29-33(22(25)3)24-7-5-4-6-8-24/h4-8,15-18H,9-14,19H2,1-3H3,(H,30,35).
What are the key properties of N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 487.67 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3798066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).