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

C17H22N4O3S2 — CID 2409241

IUPACethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(Nc2cccc(C)c2)s1
InChIInChI=1S/C17H22N4O3S2/c1-3-24-15(23)8-5-9-18-14(22)11-25-17-21-20-16(26-17)19-13-7-4-6-12(2)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyDNTQJOVRZDOGSW-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.14
Rot. Bonds10

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

ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate (PubChem CID 2409241) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
PubChem CID2409241
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Nameethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(Nc2cccc(C)c2)s1
InChIInChI=1S/C17H22N4O3S2/c1-3-24-15(23)8-5-9-18-14(22)11-25-17-21-20-16(26-17)19-13-7-4-6-12(2)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyDNTQJOVRZDOGSW-UHFFFAOYSA-N
XLogP3.14
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.14
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

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40739118
ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
CID 16516201
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7378110
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7377946
N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589017
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 8870091
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate (CID 2409241) is ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnc(Nc2cccc(C)c2)s1.
What is the InChIKey of ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
The InChIKey is DNTQJOVRZDOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-24-15(23)8-5-9-18-14(22)11-25-17-21-20-16(26-17)19-13-7-4-6-12(2)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate has a molecular weight of 394.52 g/mol, XLogP of 3.14, 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-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 2409241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).