6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide

C18H23N5O2S — CID 131909667

IUPAC6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide
SMILESCC1(C)SCC(C(=O)NCc2nncn2CCc2ccccc2)NC1=O
InChIInChI=1S/C18H23N5O2S/c1-18(2)17(25)21-14(11-26-18)16(24)19-10-15-22-20-12-23(15)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyZUKJGMMUUASEBQ-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.15
Rot. Bonds6

About 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide

6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide (PubChem CID 131909667) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide
PubChem CID131909667
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide
SMILESCC1(C)SCC(C(=O)NCc2nncn2CCc2ccccc2)NC1=O
InChIInChI=1S/C18H23N5O2S/c1-18(2)17(25)21-14(11-26-18)16(24)19-10-15-22-20-12-23(15)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyZUKJGMMUUASEBQ-UHFFFAOYSA-N
XLogP1.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95716256
(3S)-1-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide
CID 124679845
N-[(1-ethylbenzimidazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118771248
6-oxo-1-(2-phenylethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 45199030
N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]oxolane-3-carboxamide
CID 118780297
2-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 99974084
(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
CID 137036840
1-cyclopentyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide
CID 131899744
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 155938046
N'-phenyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]oxamide
CID 91767891
(2S)-2-amino-3-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 118772148
(3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125176530

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide?
The IUPAC name of 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide (CID 131909667) is 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide is CC1(C)SCC(C(=O)NCc2nncn2CCc2ccccc2)NC1=O.
What is the InChIKey of 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide?
The InChIKey is ZUKJGMMUUASEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-18(2)17(25)21-14(11-26-18)16(24)19-10-15-22-20-12-23(15)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)(H,21,25).
What are the key properties of 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide?
6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 131909667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).