N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

C20H28ClN3O2S — CID 20919134

IUPACN-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCC(=O)N1C(C(=O)NCCc2ccc(Cl)cc2)CSC12CCN(C)CC2
InChIInChI=1S/C20H28ClN3O2S/c1-3-18(25)24-17(14-27-20(24)9-12-23(2)13-10-20)19(26)22-11-8-15-4-6-16(21)7-5-15/h4-7,17H,3,8-14H2,1-2H3,(H,22,26)
InChIKeyDHDBDFYNNWGBGC-UHFFFAOYSA-N
MW409.98 g/mol
LogP2.77
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 20919134) has the molecular formula C20H28ClN3O2S and a molecular weight of 409.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID20919134
Molecular FormulaC20H28ClN3O2S
Molecular Weight409.98 g/mol
Exact Mass409.16
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCC(=O)N1C(C(=O)NCCc2ccc(Cl)cc2)CSC12CCN(C)CC2
InChIInChI=1S/C20H28ClN3O2S/c1-3-18(25)24-17(14-27-20(24)9-12-23(2)13-10-20)19(26)22-11-8-15-4-6-16(21)7-5-15/h4-7,17H,3,8-14H2,1-2H3,(H,22,26)
InChIKeyDHDBDFYNNWGBGC-UHFFFAOYSA-N
XLogP2.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(diethylamino)propyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 20919135
(3S)-N-[2-(4-chlorophenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95895188
(3R)-N-[2-(4-chlorophenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95895187
N-[2-(4-chlorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110853463
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
(4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 101424329
(3R,4R)-3-N,4-N-bis[2-(4-chlorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154961412
1-butanoyl-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 113005002
N-[2-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 4072850
(3R)-8-methyl-N-(2-phenylethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95892201
N-[2-(4-chlorophenyl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 112529064
N-[2-(4-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxamide
CID 63129179

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 20919134) is N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is CCC(=O)N1C(C(=O)NCCc2ccc(Cl)cc2)CSC12CCN(C)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is DHDBDFYNNWGBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2S/c1-3-18(25)24-17(14-27-20(24)9-12-23(2)13-10-20)19(26)22-11-8-15-4-6-16(21)7-5-15/h4-7,17H,3,8-14H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 409.98 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 20919134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).