2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C24H28N6O3S3 — CID 5017658

IUPAC2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)cc1
InChIInChI=1S/C24H28N6O3S3/c1-2-17-10-12-18(13-11-17)27-23-28-29-24(35-23)34-16-22(31)26-19-7-6-8-20(15-19)36(32,33)30-21-9-4-3-5-14-25-21/h6-8,10-13,15H,2-5,9,14,16H2,1H3,(H,25,30)(H,26,31)(H,27,28)
InChIKeyJCZQPCIRUGQQBR-UHFFFAOYSA-N
MW544.73 g/mol
LogP4.83
Rot. Bonds9

About 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 5017658) has the molecular formula C24H28N6O3S3 and a molecular weight of 544.73 g/mol. Its IUPAC name is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID5017658
Molecular FormulaC24H28N6O3S3
Molecular Weight544.73 g/mol
Exact Mass544.14
IUPAC Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)cc1
InChIInChI=1S/C24H28N6O3S3/c1-2-17-10-12-18(13-11-17)27-23-28-29-24(35-23)34-16-22(31)26-19-7-6-8-20(15-19)36(32,33)30-21-9-4-3-5-14-25-21/h6-8,10-13,15H,2-5,9,14,16H2,1H3,(H,25,30)(H,26,31)(H,27,28)
InChIKeyJCZQPCIRUGQQBR-UHFFFAOYSA-N
XLogP4.83
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide
CID 2352949
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2571426
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3434869
2-[(5-anilino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide
CID 3946151
2-[[5-[(3-Methylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide
CID 4695527
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16264538
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4355159
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 5022358
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4833123
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 4839084
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide
CID 176550640
3-({5-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)-N-phenylpropanamide
CID 1778882

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 5017658) is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is CCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)cc1.
What is the InChIKey of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is JCZQPCIRUGQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S3/c1-2-17-10-12-18(13-11-17)27-23-28-29-24(35-23)34-16-22(31)26-19-7-6-8-20(15-19)36(32,33)30-21-9-4-3-5-14-25-21/h6-8,10-13,15H,2-5,9,14,16H2,1H3,(H,25,30)(H,26,31)(H,27,28).
What are the key properties of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 544.73 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 5017658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).