N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C20H17N5O2S2 — CID 135870938

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H17N5O2S2/c26-17(11-10-16-21-15-9-5-4-8-14(15)18(27)22-16)23-19-24-25-20(29-19)28-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22,27)(H,23,24,26)
InChIKeyKMGXIVKXTRPAAW-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.64
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 135870938) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID135870938
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H17N5O2S2/c26-17(11-10-16-21-15-9-5-4-8-14(15)18(27)22-16)23-19-24-25-20(29-19)28-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22,27)(H,23,24,26)
InChIKeyKMGXIVKXTRPAAW-UHFFFAOYSA-N
XLogP3.64
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide 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

N1-(1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806491
N-(5-{[(7-Methyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)butanamide
CID 16030548
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide
CID 1096310
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1778875
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 2945668
2-fluoro-N-(5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 3318977
N-(5-{[(4-Oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16030466
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135401287
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135527333
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701509
N1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806492

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 135870938) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is KMGXIVKXTRPAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c26-17(11-10-16-21-15-9-5-4-8-14(15)18(27)22-16)23-19-24-25-20(29-19)28-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22,27)(H,23,24,26).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 423.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 135870938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).