ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H23ClN4O5S3 — CID 16644052

IUPACethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C19H23ClN4O5S3/c1-2-29-16(25)12-30-19-23-22-18(31-19)21-17(26)13-7-8-14(20)15(11-13)32(27,28)24-9-5-3-4-6-10-24/h7-8,11H,2-6,9-10,12H2,1H3,(H,21,22,26)
InChIKeySLKLFJUXKXHMPP-UHFFFAOYSA-N
MW519.07 g/mol
LogP3.66
Rot. Bonds8

About ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 16644052) has the molecular formula C19H23ClN4O5S3 and a molecular weight of 519.07 g/mol. Its IUPAC name is ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID16644052
Molecular FormulaC19H23ClN4O5S3
Molecular Weight519.07 g/mol
Exact Mass518.05
IUPAC Nameethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C19H23ClN4O5S3/c1-2-29-16(25)12-30-19-23-22-18(31-19)21-17(26)13-7-8-14(20)15(11-13)32(27,28)24-9-5-3-4-6-10-24/h7-8,11H,2-6,9-10,12H2,1H3,(H,21,22,26)
InChIKeySLKLFJUXKXHMPP-UHFFFAOYSA-N
XLogP3.66
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 16644052) is ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1.
What is the InChIKey of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SLKLFJUXKXHMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5S3/c1-2-29-16(25)12-30-19-23-22-18(31-19)21-17(26)13-7-8-14(20)15(11-13)32(27,28)24-9-5-3-4-6-10-24/h7-8,11H,2-6,9-10,12H2,1H3,(H,21,22,26).
What are the key properties of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 519.07 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 16644052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).