N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide

C17H21BrN4O2S — CID 4646070

IUPACN-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)c(Br)c1
InChIInChI=1S/C17H21BrN4O2S/c1-10(2)8-16-21-22-17(25-16)20-15(24)7-6-14(23)19-13-5-4-11(3)9-12(13)18/h4-5,9-10H,6-8H2,1-3H3,(H,19,23)(H,20,22,24)
InChIKeyGFFLVYHNKOXNGD-UHFFFAOYSA-N
MW425.35 g/mol
LogP4.16
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide

N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 4646070) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID4646070
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC NameN-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)c(Br)c1
InChIInChI=1S/C17H21BrN4O2S/c1-10(2)8-16-21-22-17(25-16)20-15(24)7-6-14(23)19-13-5-4-11(3)9-12(13)18/h4-5,9-10H,6-8H2,1-3H3,(H,19,23)(H,20,22,24)
InChIKeyGFFLVYHNKOXNGD-UHFFFAOYSA-N
XLogP4.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide 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

N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 103601483
N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-naphthalen-1-ylbutanediamide
CID 1399795
4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 71914400
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
2-amino-2-(4-methylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 106151126
2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740851
N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxy-5-methylphenyl)butanediamide
CID 934244
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 55524211
2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 30723998
2-(4-bromophenyl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 26068314

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 4646070) is N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide is Cc1ccc(NC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is GFFLVYHNKOXNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-10(2)8-16-21-22-17(25-16)20-15(24)7-6-14(23)19-13-5-4-11(3)9-12(13)18/h4-5,9-10H,6-8H2,1-3H3,(H,19,23)(H,20,22,24).
What are the key properties of N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 425.35 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 4646070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).