ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

C14H17N5O5S2 — CID 75387743

IUPACethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSCC(=O)Nc2cc(C)on2)s1
InChIInChI=1S/C14H17N5O5S2/c1-3-23-13(22)5-12-17-18-14(26-12)16-11(21)7-25-6-10(20)15-9-4-8(2)24-19-9/h4H,3,5-7H2,1-2H3,(H,15,19,20)(H,16,18,21)
InChIKeyMGTNUDGQWMRKEQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.25
Rot. Bonds9

About ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 75387743) has the molecular formula C14H17N5O5S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID75387743
Molecular FormulaC14H17N5O5S2
Molecular Weight399.45 g/mol
Exact Mass399.07
IUPAC Nameethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSCC(=O)Nc2cc(C)on2)s1
InChIInChI=1S/C14H17N5O5S2/c1-3-23-13(22)5-12-17-18-14(26-12)16-11(21)7-25-6-10(20)15-9-4-8(2)24-19-9/h4H,3,5-7H2,1-2H3,(H,15,19,20)(H,16,18,21)
InChIKeyMGTNUDGQWMRKEQ-UHFFFAOYSA-N
XLogP1.25
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
CID 665313
ethyl 2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]acetate
CID 3112368
N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 47205516
ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 7163724
(4-methylphenyl)methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466617
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17425092
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(2-methylpentan-2-ylamino)-2-oxoethyl]sulfanylacetamide
CID 49416422
N-[2-(ethylamino)ethyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 119509398
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293
(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
ethyl (2R)-1-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]piperidine-2-carboxylate
CID 52539403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (CID 75387743) is ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)CSCC(=O)Nc2cc(C)on2)s1.
What is the InChIKey of ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is MGTNUDGQWMRKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5S2/c1-3-23-13(22)5-12-17-18-14(26-12)16-11(21)7-25-6-10(20)15-9-4-8(2)24-19-9/h4H,3,5-7H2,1-2H3,(H,15,19,20)(H,16,18,21).
What are the key properties of ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 399.45 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 75387743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).