N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide

C21H18N6O4S2 — CID 2972106

IUPACN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C21H18N6O4S2/c1-31-14-8-6-13(7-9-14)23-18(29)11-32-21-26-25-20(33-21)24-17(28)10-27-12-22-16-5-3-2-4-15(16)19(27)30/h2-9,12H,10-11H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyDFFMJJUUCDGEKX-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.63
Rot. Bonds8

About N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide

N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide (PubChem CID 2972106) has the molecular formula C21H18N6O4S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
PubChem CID2972106
Molecular FormulaC21H18N6O4S2
Molecular Weight482.55 g/mol
Exact Mass482.08
IUPAC NameN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C21H18N6O4S2/c1-31-14-8-6-13(7-9-14)23-18(29)11-32-21-26-25-20(33-21)24-17(28)10-27-12-22-16-5-3-2-4-15(16)19(27)30/h2-9,12H,10-11H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyDFFMJJUUCDGEKX-UHFFFAOYSA-N
XLogP2.63
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)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

N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 2976248
3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2219291
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
N-[5-(1-methoxyethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 134711049
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 3524636
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 51212553
N-(4-bromophenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 988636
2-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 7741631
N-(4-iodophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2468241
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide (CID 2972106) is N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide is COc1ccc(NC(=O)CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The InChIKey is DFFMJJUUCDGEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S2/c1-31-14-8-6-13(7-9-14)23-18(29)11-32-21-26-25-20(33-21)24-17(28)10-27-12-22-16-5-3-2-4-15(16)19(27)30/h2-9,12H,10-11H2,1H3,(H,23,29)(H,24,25,28).
What are the key properties of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide has a molecular weight of 482.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 2972106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).