N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide

C17H20N4O3S — CID 3155482

IUPACN-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
SMILESCCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21
InChIInChI=1S/C17H20N4O3S/c1-6-20-14-10(3)7-9(2)8-13(14)17(15(20)24)21(12(5)23)19-16(25-17)18-11(4)22/h7-8H,6H2,1-5H3,(H,18,19,22)
InChIKeyHCNSCFLXMRLHNI-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.83
Rot. Bonds1

About N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide

N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide (PubChem CID 3155482) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
PubChem CID3155482
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
SMILESCCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21
InChIInChI=1S/C17H20N4O3S/c1-6-20-14-10(3)7-9(2)8-13(14)17(15(20)24)21(12(5)23)19-16(25-17)18-11(4)22/h7-8H,6H2,1-5H3,(H,18,19,22)
InChIKeyHCNSCFLXMRLHNI-UHFFFAOYSA-N
XLogP1.83
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
The IUPAC name of N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide (CID 3155482) is N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide.
What is the SMILES notation for N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
The canonical SMILES for N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide is CCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21.
What is the InChIKey of N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
The InChIKey is HCNSCFLXMRLHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-6-20-14-10(3)7-9(2)8-13(14)17(15(20)24)21(12(5)23)19-16(25-17)18-11(4)22/h7-8H,6H2,1-5H3,(H,18,19,22).
What are the key properties of N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide has a molecular weight of 360.44 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1'-ethyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide is sourced from PubChem (CID 3155482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).