N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H21BrN4OS2 — CID 26774957

IUPACN-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)c(Br)c1
InChIInChI=1S/C17H21BrN4OS2/c1-11-7-8-14(13(18)9-11)20-15(23)10-24-17-22-21-16(25-17)19-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,19,21)(H,20,23)
InChIKeyKUFXQOSLYJJCHC-UHFFFAOYSA-N
MW441.42 g/mol
LogP5.08
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 26774957) has the molecular formula C17H21BrN4OS2 and a molecular weight of 441.42 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID26774957
Molecular FormulaC17H21BrN4OS2
Molecular Weight441.42 g/mol
Exact Mass440.03
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)c(Br)c1
InChIInChI=1S/C17H21BrN4OS2/c1-11-7-8-14(13(18)9-11)20-15(23)10-24-17-22-21-16(25-17)19-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,19,21)(H,20,23)
InChIKeyKUFXQOSLYJJCHC-UHFFFAOYSA-N
XLogP5.08
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 36540804
N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2435052
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 36540463
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8674537
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 8674445
N-(4-acetamidophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674479
N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2460430
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 26499260
N-(5-chloro-2-methoxyphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674472
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30079017

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 26774957) is N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KUFXQOSLYJJCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS2/c1-11-7-8-14(13(18)9-11)20-15(23)10-24-17-22-21-16(25-17)19-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,19,21)(H,20,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 441.42 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 26774957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).