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

C19H24N4O5S3 — CID 2975858

IUPACethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C19H24N4O5S3/c1-2-28-16(24)13-29-19-22-21-18(30-19)20-17(25)14-8-7-9-15(12-14)31(26,27)23-10-5-3-4-6-11-23/h7-9,12H,2-6,10-11,13H2,1H3,(H,20,21,25)
InChIKeyDZTQRECOABTEEL-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.01
Rot. Bonds8

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

ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 2975858) has the molecular formula C19H24N4O5S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID2975858
Molecular FormulaC19H24N4O5S3
Molecular Weight484.63 g/mol
Exact Mass484.09
IUPAC Nameethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C19H24N4O5S3/c1-2-28-16(24)13-29-19-22-21-18(30-19)20-17(25)14-8-7-9-15(12-14)31(26,27)23-10-5-3-4-6-11-23/h7-9,12H,2-6,10-11,13H2,1H3,(H,20,21,25)
InChIKeyDZTQRECOABTEEL-UHFFFAOYSA-N
XLogP3.01
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.01
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'}

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Related Compounds

3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
Ethyl [(5-{[3-(1-pyrrolidinylsulfonyl)benzoyl]amino}-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2064372
4-(N,N-dimethylsulfamoyl)-N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)benzamide
CID 7095490
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017550
N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-4-(morpholinosulfonyl)benzamide
CID 16825040
N-(5-((2-amino-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-4-(morpholinosulfonyl)benzamide
CID 18561181
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-3-methylbenzamide
CID 22517639
N-{5-[(carbamoylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-4-(piperidine-1-sulfonyl)benzamide
CID 24892358
4-(dipropylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 118706959
3-(1-azepanylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1293763
3-morpholin-4-ylsulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2110725
4-Methyl-3-(morpholine-4-sulfonyl)-N-[1,3,4]thiadiazol-2-yl-benzamide
CID 649841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 2975858) is ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1.
What is the InChIKey of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DZTQRECOABTEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S3/c1-2-28-16(24)13-29-19-22-21-18(30-19)20-17(25)14-8-7-9-15(12-14)31(26,27)23-10-5-3-4-6-11-23/h7-9,12H,2-6,10-11,13H2,1H3,(H,20,21,25).
What are the key properties of ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 484.63 g/mol, XLogP of 3.01, 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)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2975858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).