N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide

C23H23N5O3S2 — CID 110278786

IUPACN'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1ccccc1CSc1nnc(NC(=O)CCC(=O)NC(C)c2nc3ccccc3o2)s1
InChIInChI=1S/C23H23N5O3S2/c1-14-7-3-4-8-16(14)13-32-23-28-27-22(33-23)26-20(30)12-11-19(29)24-15(2)21-25-17-9-5-6-10-18(17)31-21/h3-10,15H,11-13H2,1-2H3,(H,24,29)(H,26,27,30)
InChIKeyPXEQGHLRHMOZQZ-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.88
Rot. Bonds9

About N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide

N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 110278786) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID110278786
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC NameN'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1ccccc1CSc1nnc(NC(=O)CCC(=O)NC(C)c2nc3ccccc3o2)s1
InChIInChI=1S/C23H23N5O3S2/c1-14-7-3-4-8-16(14)13-32-23-28-27-22(33-23)26-20(30)12-11-19(29)24-15(2)21-25-17-9-5-6-10-18(17)31-21/h3-10,15H,11-13H2,1-2H3,(H,24,29)(H,26,27,30)
InChIKeyPXEQGHLRHMOZQZ-UHFFFAOYSA-N
XLogP4.88
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-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

2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide
CID 95747867
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44957715
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18864357
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 110278820
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
3,5,7-trimethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 18864682
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide (CID 110278786) is N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide is Cc1ccccc1CSc1nnc(NC(=O)CCC(=O)NC(C)c2nc3ccccc3o2)s1.
What is the InChIKey of N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is PXEQGHLRHMOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-14-7-3-4-8-16(14)13-32-23-28-27-22(33-23)26-20(30)12-11-19(29)24-15(2)21-25-17-9-5-6-10-18(17)31-21/h3-10,15H,11-13H2,1-2H3,(H,24,29)(H,26,27,30).
What are the key properties of N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?
N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 481.60 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1,3-benzoxazol-2-yl)ethyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 110278786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).