N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

C18H21BrN4O3S — CID 41455182

IUPACN-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCC(C)C)c1ccc(Br)cc12
InChIInChI=1S/C18H21BrN4O3S/c1-10(2)7-8-22-15-6-5-13(19)9-14(15)18(16(22)26)23(12(4)25)21-17(27-18)20-11(3)24/h5-6,9-10H,7-8H2,1-4H3,(H,20,21,24)/t18-/m1/s1
InChIKeyPKQJOZOVWFTPFF-GOSISDBHSA-N
MW453.36 g/mol
LogP3.00
Rot. Bonds3

About N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 41455182) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID41455182
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC NameN-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCC(C)C)c1ccc(Br)cc12
InChIInChI=1S/C18H21BrN4O3S/c1-10(2)7-8-22-15-6-5-13(19)9-14(15)18(16(22)26)23(12(4)25)21-17(27-18)20-11(3)24/h5-6,9-10H,7-8H2,1-4H3,(H,20,21,24)/t18-/m1/s1
InChIKeyPKQJOZOVWFTPFF-GOSISDBHSA-N
XLogP3.00
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 41455182) is N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCC(C)C)c1ccc(Br)cc12.
What is the InChIKey of N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is PKQJOZOVWFTPFF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-10(2)7-8-22-15-6-5-13(19)9-14(15)18(16(22)26)23(12(4)25)21-17(27-18)20-11(3)24/h5-6,9-10H,7-8H2,1-4H3,(H,20,21,24)/t18-/m1/s1.
What are the key properties of N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 453.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 41455182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).