1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one

C23H34N4O2S — CID 42778333

IUPAC1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
SMILESCc1ccc(Cc2nsc(N(CCC(=O)N3CC(C)OC(C)C3)CC(C)C)n2)cc1
InChIInChI=1S/C23H34N4O2S/c1-16(2)13-26(11-10-22(28)27-14-18(4)29-19(5)15-27)23-24-21(25-30-23)12-20-8-6-17(3)7-9-20/h6-9,16,18-19H,10-15H2,1-5H3
InChIKeyPYYVQQXQYYMACW-UHFFFAOYSA-N
MW430.62 g/mol
LogP3.93
Rot. Bonds8

About 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one

1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one (PubChem CID 42778333) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
PubChem CID42778333
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
SMILESCc1ccc(Cc2nsc(N(CCC(=O)N3CC(C)OC(C)C3)CC(C)C)n2)cc1
InChIInChI=1S/C23H34N4O2S/c1-16(2)13-26(11-10-22(28)27-14-18(4)29-19(5)15-27)23-24-21(25-30-23)12-20-8-6-17(3)7-9-20/h6-9,16,18-19H,10-15H2,1-5H3
InChIKeyPYYVQQXQYYMACW-UHFFFAOYSA-N
XLogP3.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4004629
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778335
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
CID 42778334
dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
CID 7410535
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4561530
N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 46124468
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 42778337
N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691
3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3408945
3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3264530

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one (CID 42778333) is 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one is Cc1ccc(Cc2nsc(N(CCC(=O)N3CC(C)OC(C)C3)CC(C)C)n2)cc1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
The InChIKey is PYYVQQXQYYMACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-16(2)13-26(11-10-22(28)27-14-18(4)29-19(5)15-27)23-24-21(25-30-23)12-20-8-6-17(3)7-9-20/h6-9,16,18-19H,10-15H2,1-5H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one has a molecular weight of 430.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one is sourced from PubChem (CID 42778333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).