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

C16H18N4O3S — CID 40840449

IUPACN-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21
InChIInChI=1S/C16H18N4O3S/c1-5-19-13-9(2)7-6-8-12(13)16(14(19)23)20(11(4)22)18-15(24-16)17-10(3)21/h6-8H,5H2,1-4H3,(H,17,18,21)/t16-/m0/s1
InChIKeyXOFSDDZOKWRDBA-INIZCTEOSA-N
MW346.41 g/mol
LogP1.52
Rot. Bonds1

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

N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 40840449) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID40840449
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21
InChIInChI=1S/C16H18N4O3S/c1-5-19-13-9(2)7-6-8-12(13)16(14(19)23)20(11(4)22)18-15(24-16)17-10(3)21/h6-8H,5H2,1-4H3,(H,17,18,21)/t16-/m0/s1
InChIKeyXOFSDDZOKWRDBA-INIZCTEOSA-N
XLogP1.52
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5R)-4-acetyl-7'-methyl-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840478
N-(4-acetyl-7'-methyl-2'-oxo-1'-propan-2-ylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
CID 45148466
N-[(5R)-4-acetyl-7'-methyl-2'-oxo-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455097
N-[4-acetyl-7'-methyl-2'-oxo-1'-[(2-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 22696445
N-[(5S)-4-acetyl-7'-methyl-2'-oxo-1'-[(2-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 27542938
N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 92870418
N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455128
N-[(5S)-4-acetyl-7'-methyl-1'-[[4-(3-methylbutoxy)phenyl]methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41280961
N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41254651
N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088093
N-[4-acetyl-5',7'-dimethyl-2'-oxo-1'-(3-phenoxypropyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 22696343
N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 2006791

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 40840449) is N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21.
What is the InChIKey of N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is XOFSDDZOKWRDBA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-5-19-13-9(2)7-6-8-12(13)16(14(19)23)20(11(4)22)18-15(24-16)17-10(3)21/h6-8H,5H2,1-4H3,(H,17,18,21)/t16-/m0/s1.
What are the key properties of N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 40840449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).