N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide

C21H18N4O3S — CID 22515522

IUPACN-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESCc1ccc(C)c(OCc2nnc(NC(=O)C(=O)c3c[nH]c4ccccc34)s2)c1
InChIInChI=1S/C21H18N4O3S/c1-12-7-8-13(2)17(9-12)28-11-18-24-25-21(29-18)23-20(27)19(26)15-10-22-16-6-4-3-5-14(15)16/h3-10,22H,11H2,1-2H3,(H,23,25,27)
InChIKeyODWYRGRCIJJOQT-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.04
Rot. Bonds6

About N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide

N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide (PubChem CID 22515522) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
PubChem CID22515522
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESCc1ccc(C)c(OCc2nnc(NC(=O)C(=O)c3c[nH]c4ccccc34)s2)c1
InChIInChI=1S/C21H18N4O3S/c1-12-7-8-13(2)17(9-12)28-11-18-24-25-21(29-18)23-20(27)19(26)15-10-22-16-6-4-3-5-14(15)16/h3-10,22H,11H2,1-2H3,(H,23,25,27)
InChIKeyODWYRGRCIJJOQT-UHFFFAOYSA-N
XLogP4.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 22515426
N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide
CID 22515560
1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1387050
N-[5-[2-(2,5-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 71946146
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 42562478
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 8918792
N-(2-methoxy-4-methylphenyl)-1H-indole-3-carboxamide
CID 60933429
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
2-(2,5-dimethylphenoxy)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 139565233
tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 59319901
4-chloro-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 11078884
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide (CID 22515522) is N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide is Cc1ccc(C)c(OCc2nnc(NC(=O)C(=O)c3c[nH]c4ccccc34)s2)c1.
What is the InChIKey of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is ODWYRGRCIJJOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-7-8-13(2)17(9-12)28-11-18-24-25-21(29-18)23-20(27)19(26)15-10-22-16-6-4-3-5-14(15)16/h3-10,22H,11H2,1-2H3,(H,23,25,27).
What are the key properties of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 406.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 22515522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).