[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

C21H31N5O3S — CID 45253103

IUPAC[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(CC(C)N(C)CCn2cc(C(=O)N3CCSCC3)nn2)cc1OC
InChIInChI=1S/C21H31N5O3S/c1-16(13-17-5-6-19(28-3)20(14-17)29-4)24(2)7-8-26-15-18(22-23-26)21(27)25-9-11-30-12-10-25/h5-6,14-16H,7-13H2,1-4H3
InChIKeyMZUJVZBEMBDWDK-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.05
Rot. Bonds9

About [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45253103) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID45253103
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(CC(C)N(C)CCn2cc(C(=O)N3CCSCC3)nn2)cc1OC
InChIInChI=1S/C21H31N5O3S/c1-16(13-17-5-6-19(28-3)20(14-17)29-4)24(2)7-8-26-15-18(22-23-26)21(27)25-9-11-30-12-10-25/h5-6,14-16H,7-13H2,1-4H3
InChIKeyMZUJVZBEMBDWDK-UHFFFAOYSA-N
XLogP2.05
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone with MolForge

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Related Compounds

4-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]thiomorpholine
CID 30982621
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161823
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 26359596
2-methoxy-4-[(2R)-2-thiomorpholin-4-ylpropyl]phenol
CID 40514865
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
2-(2-chlorophenoxy)-N-[2-[4-(thiomorpholine-4-carbonyl)triazol-1-yl]ethyl]acetamide
CID 42164515
[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42274447
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (CID 45253103) is [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is COc1ccc(CC(C)N(C)CCn2cc(C(=O)N3CCSCC3)nn2)cc1OC.
What is the InChIKey of [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is MZUJVZBEMBDWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-16(13-17-5-6-19(28-3)20(14-17)29-4)24(2)7-8-26-15-18(22-23-26)21(27)25-9-11-30-12-10-25/h5-6,14-16H,7-13H2,1-4H3.
What are the key properties of [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 433.58 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45253103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).