2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

C24H29N5O3S — CID 74229495

IUPAC2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC2(CC1)CCN(C(=O)c1cccc(NC(N)=S)c1)C2
InChIInChI=1S/C24H29N5O3S/c1-32-20-8-3-2-7-19(20)27-23(31)28-12-9-24(10-13-28)11-14-29(16-24)21(30)17-5-4-6-18(15-17)26-22(25)33/h2-8,15H,9-14,16H2,1H3,(H,27,31)(H3,25,26,33)
InChIKeyWNQXBUPHZGFAET-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.51
Rot. Bonds4

About 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 74229495) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID74229495
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC2(CC1)CCN(C(=O)c1cccc(NC(N)=S)c1)C2
InChIInChI=1S/C24H29N5O3S/c1-32-20-8-3-2-7-19(20)27-23(31)28-12-9-24(10-13-28)11-14-29(16-24)21(30)17-5-4-6-18(15-17)26-22(25)33/h2-8,15H,9-14,16H2,1H3,(H,27,31)(H3,25,26,33)
InChIKeyWNQXBUPHZGFAET-UHFFFAOYSA-N
XLogP3.51
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3863013
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
1-[3-(cyclohexanecarbonylamino)benzoyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 33342519
N-(2-methoxyphenyl)-2-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 74224172
N-(2-methoxyphenyl)-2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 5019002
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-methoxyphenyl)benzamide
CID 109055730
S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 74227793
2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 4204758
N-(2-methoxyphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 4204487
N-(2-methoxyphenyl)-2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3829047
N-(3-carbamoylphenyl)-N'-(2-methoxyphenyl)propanediamide
CID 50875903
3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzamide
CID 109056708

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 74229495) is 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide is COc1ccccc1NC(=O)N1CCC2(CC1)CCN(C(=O)c1cccc(NC(N)=S)c1)C2.
What is the InChIKey of 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is WNQXBUPHZGFAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-32-20-8-3-2-7-19(20)27-23(31)28-12-9-24(10-13-28)11-14-29(16-24)21(30)17-5-4-6-18(15-17)26-22(25)33/h2-8,15H,9-14,16H2,1H3,(H,27,31)(H3,25,26,33).
What are the key properties of 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 74229495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).