N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C23H34N4O4S — CID 3539078

IUPACN-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CCN(C(=O)CN4CCS(=O)(=O)CC4)C3)CC2)c(C)c1
InChIInChI=1S/C23H34N4O4S/c1-18-3-4-20(19(2)15-18)24-22(29)26-8-5-23(6-9-26)7-10-27(17-23)21(28)16-25-11-13-32(30,31)14-12-25/h3-4,15H,5-14,16-17H2,1-2H3,(H,24,29)
InChIKeyQDLIMHFULXIVSY-UHFFFAOYSA-N
MW462.62 g/mol
LogP1.88
Rot. Bonds3

About N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3539078) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3539078
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CCN(C(=O)CN4CCS(=O)(=O)CC4)C3)CC2)c(C)c1
InChIInChI=1S/C23H34N4O4S/c1-18-3-4-20(19(2)15-18)24-22(29)26-8-5-23(6-9-26)7-10-27(17-23)21(28)16-25-11-13-32(30,31)14-12-25/h3-4,15H,5-14,16-17H2,1-2H3,(H,24,29)
InChIKeyQDLIMHFULXIVSY-UHFFFAOYSA-N
XLogP1.88
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[2-(5-phenyltetrazol-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3735152
N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3715315
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 3607871
methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
CID 74228977
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3865111
N-(2,4-dimethylphenyl)-2-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 5000469
N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3829631
3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324469
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 9362056
N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
CID 42210994
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 47205485

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3539078) is N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CCN(C(=O)CN4CCS(=O)(=O)CC4)C3)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is QDLIMHFULXIVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-18-3-4-20(19(2)15-18)24-22(29)26-8-5-23(6-9-26)7-10-27(17-23)21(28)16-25-11-13-32(30,31)14-12-25/h3-4,15H,5-14,16-17H2,1-2H3,(H,24,29).
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3539078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).