ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

C13H21N5O4S2 — CID 16806028

IUPACethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C13H21N5O4S2/c1-5-22-9(20)6-14-8(19)7-23-12-18-17-11(24-12)15-10(21)16-13(2,3)4/h5-7H2,1-4H3,(H,14,19)(H2,15,16,17,21)
InChIKeyHCEHHVSBYLNLJA-UHFFFAOYSA-N
MW375.48 g/mol
LogP1.23
Rot. Bonds7

About ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 16806028) has the molecular formula C13H21N5O4S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID16806028
Molecular FormulaC13H21N5O4S2
Molecular Weight375.48 g/mol
Exact Mass375.10
IUPAC Nameethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C13H21N5O4S2/c1-5-22-9(20)6-14-8(19)7-23-12-18-17-11(24-12)15-10(21)16-13(2,3)4/h5-7H2,1-4H3,(H,14,19)(H2,15,16,17,21)
InChIKeyHCEHHVSBYLNLJA-UHFFFAOYSA-N
XLogP1.23
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (CID 16806028) is ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1.
What is the InChIKey of ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is HCEHHVSBYLNLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S2/c1-5-22-9(20)6-14-8(19)7-23-12-18-17-11(24-12)15-10(21)16-13(2,3)4/h5-7H2,1-4H3,(H,14,19)(H2,15,16,17,21).
What are the key properties of ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 375.48 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 16806028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).