4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one

C19H31N5O4S — CID 154771517

IUPAC4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one
SMILESCOCCc1nsc(N2CCNC(=O)CCN(C(=O)CCC3CCCO3)CC2)n1
InChIInChI=1S/C19H31N5O4S/c1-27-14-7-16-21-19(29-22-16)24-10-8-20-17(25)6-9-23(11-12-24)18(26)5-4-15-3-2-13-28-15/h15H,2-14H2,1H3,(H,20,25)
InChIKeyRWERZGGXGYSKOI-UHFFFAOYSA-N
MW425.56 g/mol
LogP0.84
Rot. Bonds7

About 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one

4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one (PubChem CID 154771517) has the molecular formula C19H31N5O4S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one
PubChem CID154771517
Molecular FormulaC19H31N5O4S
Molecular Weight425.56 g/mol
Exact Mass425.21
IUPAC Name4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one
SMILESCOCCc1nsc(N2CCNC(=O)CCN(C(=O)CCC3CCCO3)CC2)n1
InChIInChI=1S/C19H31N5O4S/c1-27-14-7-16-21-19(29-22-16)24-10-8-20-17(25)6-9-23(11-12-24)18(26)5-4-15-3-2-13-28-15/h15H,2-14H2,1H3,(H,20,25)
InChIKeyRWERZGGXGYSKOI-UHFFFAOYSA-N
XLogP0.84
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one
CID 167825584
1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
CID 63938684
3-(2-methoxyethyl)-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,2,4-thiadiazole
CID 126783869
1-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-5-one
CID 62045065
[1-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]-piperidin-1-ylmethanone
CID 172899870
1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95337939
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
1-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-ol
CID 165434371
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95308710
3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazin-2-one
CID 63362415
3-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 119893652

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one?
The IUPAC name of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one (CID 154771517) is 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one.
What is the SMILES notation for 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one?
The canonical SMILES for 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one is COCCc1nsc(N2CCNC(=O)CCN(C(=O)CCC3CCCO3)CC2)n1.
What is the InChIKey of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one?
The InChIKey is RWERZGGXGYSKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4S/c1-27-14-7-16-21-19(29-22-16)24-10-8-20-17(25)6-9-23(11-12-24)18(26)5-4-15-3-2-13-28-15/h15H,2-14H2,1H3,(H,20,25).
What are the key properties of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one?
4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one has a molecular weight of 425.56 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one is sourced from PubChem (CID 154771517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).