N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C15H18N6O4S3 — CID 100607019

IUPACN-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C15H18N6O4S3/c1-4-21(8-11-16-12(20-25-11)10-6-5-7-26-10)28(23,24)15-19-18-14(27-15)17-13(22)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,22)
InChIKeyUWTBQSAIRBUSDL-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.45
Rot. Bonds8

About N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 100607019) has the molecular formula C15H18N6O4S3 and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID100607019
Molecular FormulaC15H18N6O4S3
Molecular Weight442.55 g/mol
Exact Mass442.06
IUPAC NameN-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C15H18N6O4S3/c1-4-21(8-11-16-12(20-25-11)10-6-5-7-26-10)28(23,24)15-19-18-14(27-15)17-13(22)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,22)
InChIKeyUWTBQSAIRBUSDL-UHFFFAOYSA-N
XLogP2.45
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-chloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100616679
2,4-dichloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100651665
2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760227
N-ethyl-4-methoxy-2-methyl-5-propan-2-yl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 100609124
N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 53277887
2-methyl-N-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanamide
CID 36557890
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propanamide
CID 47206964
2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
CID 62820836
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22517567
2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100525612
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]ethanesulfonamide
CID 110323231

Frequently Asked Questions

What is the IUPAC name of N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 100607019) is N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1.
What is the InChIKey of N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is UWTBQSAIRBUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4S3/c1-4-21(8-11-16-12(20-25-11)10-6-5-7-26-10)28(23,24)15-19-18-14(27-15)17-13(22)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,22).
What are the key properties of N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 442.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 100607019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).