ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate

C13H22N4O3S2 — CID 16516201

IUPACethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(NC(C)C)s1
InChIInChI=1S/C13H22N4O3S2/c1-4-20-11(19)6-5-7-14-10(18)8-21-13-17-16-12(22-13)15-9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyDVFMABDVNJFZMG-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.91
Rot. Bonds10

About ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate

ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate (PubChem CID 16516201) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
PubChem CID16516201
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC Nameethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(NC(C)C)s1
InChIInChI=1S/C13H22N4O3S2/c1-4-20-11(19)6-5-7-14-10(18)8-21-13-17-16-12(22-13)15-9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyDVFMABDVNJFZMG-UHFFFAOYSA-N
XLogP1.91
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
CID 2409241
N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501953
N-ethyl-2-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 17392032
N-propan-2-yl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516187
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516262
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516206
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 18202822
ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 61468927
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 16500089
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2501659
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate (CID 16516201) is ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnc(NC(C)C)s1.
What is the InChIKey of ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
The InChIKey is DVFMABDVNJFZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-4-20-11(19)6-5-7-14-10(18)8-21-13-17-16-12(22-13)15-9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16).
What are the key properties of ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate has a molecular weight of 346.48 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 16516201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).