N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C15H16N4O2S3 — CID 43953612

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCSc1nnc(NC(=O)CN2C(=O)CCSc3ccccc32)s1
InChIInChI=1S/C15H16N4O2S3/c1-2-22-15-18-17-14(24-15)16-12(20)9-19-10-5-3-4-6-11(10)23-8-7-13(19)21/h3-6H,2,7-9H2,1H3,(H,16,17,20)
InChIKeyJAEVPFLYSMTEPU-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.12
Rot. Bonds5

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 43953612) has the molecular formula C15H16N4O2S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID43953612
Molecular FormulaC15H16N4O2S3
Molecular Weight380.52 g/mol
Exact Mass380.04
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCSc1nnc(NC(=O)CN2C(=O)CCSc3ccccc32)s1
InChIInChI=1S/C15H16N4O2S3/c1-2-22-15-18-17-14(24-15)16-12(20)9-19-10-5-3-4-6-11(10)23-8-7-13(19)21/h3-6H,2,7-9H2,1H3,(H,16,17,20)
InChIKeyJAEVPFLYSMTEPU-UHFFFAOYSA-N
XLogP3.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953611
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953666
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18195955
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4012278
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 16562980
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 9045652
2-(2-ethylbenzimidazol-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17473566
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 47004437
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17432004
5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953804

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 43953612) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is CCSc1nnc(NC(=O)CN2C(=O)CCSc3ccccc32)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is JAEVPFLYSMTEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S3/c1-2-22-15-18-17-14(24-15)16-12(20)9-19-10-5-3-4-6-11(10)23-8-7-13(19)21/h3-6H,2,7-9H2,1H3,(H,16,17,20).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 380.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 43953612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).