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

C18H22N4O3S — CID 2006791

IUPACN-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCCCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21
InChIInChI=1S/C18H22N4O3S/c1-5-6-9-21-15-8-7-11(2)10-14(15)18(16(21)25)22(13(4)24)20-17(26-18)19-12(3)23/h7-8,10H,5-6,9H2,1-4H3,(H,19,20,23)/t18-/m0/s1
InChIKeyILPJJDCXDUNTNG-SFHVURJKSA-N
MW374.47 g/mol
LogP2.30
Rot. Bonds3

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

N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 2006791) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID2006791
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCCCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21
InChIInChI=1S/C18H22N4O3S/c1-5-6-9-21-15-8-7-11(2)10-14(15)18(16(21)25)22(13(4)24)20-17(26-18)19-12(3)23/h7-8,10H,5-6,9H2,1-4H3,(H,19,20,23)/t18-/m0/s1
InChIKeyILPJJDCXDUNTNG-SFHVURJKSA-N
XLogP2.30
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5R)-4-acetyl-1'-[3-(4-methoxyphenoxy)propyl]-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41280950
N-[4-acetyl-5'-methyl-1'-[3-(3-methylphenoxy)propyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 45032241
N-[(5S)-4-acetyl-1',5'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 936592
N-[(5S)-4-acetyl-5'-methyl-2'-oxo-1'-(2-phenoxyethyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840443
N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455182
N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840455
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-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41254345
N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088093
N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840449
methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate
CID 7045785
N-[(5R)-1',4-diacetyl-5'-methoxy-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088112

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 2006791) is N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is CCCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21.
What is the InChIKey of N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is ILPJJDCXDUNTNG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-5-6-9-21-15-8-7-11(2)10-14(15)18(16(21)25)22(13(4)24)20-17(26-18)19-12(3)23/h7-8,10H,5-6,9H2,1-4H3,(H,19,20,23)/t18-/m0/s1.
What are the key properties of N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 2.30, 3 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'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 2006791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).