methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate

C18H20N4O5S — CID 7045785

IUPACmethyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21
InChIInChI=1S/C18H20N4O5S/c1-9-6-10(2)15-13(7-9)18(16(26)21(15)8-14(25)27-5)22(12(4)24)20-17(28-18)19-11(3)23/h6-7H,8H2,1-5H3,(H,19,20,23)/t18-/m1/s1
InChIKeyHUSUWASLYZMISS-GOSISDBHSA-N
MW404.45 g/mol
LogP0.98
Rot. Bonds2

About methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate

methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate (PubChem CID 7045785) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate
PubChem CID7045785
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Namemethyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21
InChIInChI=1S/C18H20N4O5S/c1-9-6-10(2)15-13(7-9)18(16(26)21(15)8-14(25)27-5)22(12(4)24)20-17(28-18)19-11(3)23/h6-7H,8H2,1-5H3,(H,19,20,23)/t18-/m1/s1
InChIKeyHUSUWASLYZMISS-GOSISDBHSA-N
XLogP0.98
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840449
N-[(5R)-4-acetyl-7'-methyl-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840478
N-[(5S)-4-acetyl-1',5'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 936592
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-[(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)-1',4-diacetyl-5'-methoxy-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088112
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate?
The IUPAC name of methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate (CID 7045785) is methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate is COC(=O)CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21.
What is the InChIKey of methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate?
The InChIKey is HUSUWASLYZMISS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-9-6-10(2)15-13(7-9)18(16(26)21(15)8-14(25)27-5)22(12(4)24)20-17(28-18)19-11(3)23/h6-7H,8H2,1-5H3,(H,19,20,23)/t18-/m1/s1.
What are the key properties of methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate?
methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate has a molecular weight of 404.45 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate is sourced from PubChem (CID 7045785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).