ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate

C19H26N4O4S — CID 47825416

IUPACethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(CCOC)Cc1nnc(C(=O)NCc2ccc(C)cc2)s1
InChIInChI=1S/C19H26N4O4S/c1-4-27-17(24)13-23(9-10-26-3)12-16-21-22-19(28-16)18(25)20-11-15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,20,25)
InChIKeyABECCJDAVHCSCW-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.79
Rot. Bonds11

About ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate

ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate (PubChem CID 47825416) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate
PubChem CID47825416
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Nameethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(CCOC)Cc1nnc(C(=O)NCc2ccc(C)cc2)s1
InChIInChI=1S/C19H26N4O4S/c1-4-27-17(24)13-23(9-10-26-3)12-16-21-22-19(28-16)18(25)20-11-15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,20,25)
InChIKeyABECCJDAVHCSCW-UHFFFAOYSA-N
XLogP1.79
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate (CID 47825416) is ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate is CCOC(=O)CN(CCOC)Cc1nnc(C(=O)NCc2ccc(C)cc2)s1.
What is the InChIKey of ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate?
The InChIKey is ABECCJDAVHCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-4-27-17(24)13-23(9-10-26-3)12-16-21-22-19(28-16)18(25)20-11-15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,20,25).
What are the key properties of ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate?
ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate has a molecular weight of 406.51 g/mol, XLogP of 1.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate is sourced from PubChem (CID 47825416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).