N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

C16H15BrN4O3S — CID 40840455

IUPACN-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESC=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C16H15BrN4O3S/c1-4-7-20-13-6-5-11(17)8-12(13)16(14(20)24)21(10(3)23)19-15(25-16)18-9(2)22/h4-6,8H,1,7H2,2-3H3,(H,18,19,22)/t16-/m0/s1
InChIKeyOUUZMRMXKVFKKH-INIZCTEOSA-N
MW423.29 g/mol
LogP2.14
Rot. Bonds2

About N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 40840455) has the molecular formula C16H15BrN4O3S and a molecular weight of 423.29 g/mol. Its IUPAC name is N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID40840455
Molecular FormulaC16H15BrN4O3S
Molecular Weight423.29 g/mol
Exact Mass422.00
IUPAC NameN-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESC=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C16H15BrN4O3S/c1-4-7-20-13-6-5-11(17)8-12(13)16(14(20)24)21(10(3)23)19-15(25-16)18-9(2)22/h4-6,8H,1,7H2,2-3H3,(H,18,19,22)/t16-/m0/s1
InChIKeyOUUZMRMXKVFKKH-INIZCTEOSA-N
XLogP2.14
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 2006791
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-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088093
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-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840449
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-1'-[3-(4-methoxyphenoxy)propyl]-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41280950
N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840418
N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 20896495
N-[(5R)-4-acetyl-1'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40919137

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 40840455) is N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Br)ccc21.
What is the InChIKey of N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is OUUZMRMXKVFKKH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15BrN4O3S/c1-4-7-20-13-6-5-11(17)8-12(13)16(14(20)24)21(10(3)23)19-15(25-16)18-9(2)22/h4-6,8H,1,7H2,2-3H3,(H,18,19,22)/t16-/m0/s1.
What are the key properties of N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 423.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-4-acetyl-5'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 40840455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).