methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate

C14H22N4O4S — CID 95632364

IUPACmethyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate
SMILESCCN(C[C@H]1CCOC1)C(=O)Nc1nnc(CCC(=O)OC)s1
InChIInChI=1S/C14H22N4O4S/c1-3-18(8-10-6-7-22-9-10)14(20)15-13-17-16-11(23-13)4-5-12(19)21-2/h10H,3-9H2,1-2H3,(H,15,17,20)/t10-/m1/s1
InChIKeyGZEJGZZVFDKFKE-SNVBAGLBSA-N
MW342.42 g/mol
LogP1.53
Rot. Bonds7

About methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate

methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate (PubChem CID 95632364) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate
PubChem CID95632364
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Namemethyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate
SMILESCCN(C[C@H]1CCOC1)C(=O)Nc1nnc(CCC(=O)OC)s1
InChIInChI=1S/C14H22N4O4S/c1-3-18(8-10-6-7-22-9-10)14(20)15-13-17-16-11(23-13)4-5-12(19)21-2/h10H,3-9H2,1-2H3,(H,15,17,20)/t10-/m1/s1
InChIKeyGZEJGZZVFDKFKE-SNVBAGLBSA-N
XLogP1.53
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate (CID 95632364) is methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate is CCN(C[C@H]1CCOC1)C(=O)Nc1nnc(CCC(=O)OC)s1.
What is the InChIKey of methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
The InChIKey is GZEJGZZVFDKFKE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-3-18(8-10-6-7-22-9-10)14(20)15-13-17-16-11(23-13)4-5-12(19)21-2/h10H,3-9H2,1-2H3,(H,15,17,20)/t10-/m1/s1.
What are the key properties of methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate has a molecular weight of 342.42 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]amino]-1,3,4-thiadiazol-2-yl]propanoate is sourced from PubChem (CID 95632364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).