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Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate

C15H18N4O3S — CID 94782815

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1nnc(C)s1)c1ccccc1
InChIInChI=1S/C15H18N4O3S/c1-3-22-13(20)9-12(11-7-5-4-6-8-11)16-14(21)17-15-19-18-10(2)23-15/h4-8,12H,3,9H2,1-2H3,(H2,16,17,19,21)/t12-/m0/s1
InChIKeyNHXZDIZYYJYSGN-LBPRGKRZSA-N
MW334.40 g/mol
LogP2.66
Rot. Bonds6

About Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate

Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate (PubChem CID 94782815) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound NameEthyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
PubChem CID94782815
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Nameethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1nnc(C)s1)c1ccccc1
InChIInChI=1S/C15H18N4O3S/c1-3-22-13(20)9-12(11-7-5-4-6-8-11)16-14(21)17-15-19-18-10(2)23-15/h4-8,12H,3,9H2,1-2H3,(H2,16,17,19,21)/t12-/m0/s1
InChIKeyNHXZDIZYYJYSGN-LBPRGKRZSA-N
XLogP2.66
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate (CID 94782815) is ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)Nc1nnc(C)s1)c1ccccc1.
What is the InChIKey of Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is NHXZDIZYYJYSGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-22-13(20)9-12(11-7-5-4-6-8-11)16-14(21)17-15-19-18-10(2)23-15/h4-8,12H,3,9H2,1-2H3,(H2,16,17,19,21)/t12-/m0/s1.
What are the key properties of Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate?
Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 334.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 94782815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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