N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide

C19H15N5O2S2 — CID 1096310

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H15N5O2S2/c25-16(10-24-12-20-15-9-5-4-8-14(15)17(24)26)21-18-22-23-19(28-18)27-11-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,22,25)
InChIKeyFBUUJNCYIVQNRD-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.18
Rot. Bonds6

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide (PubChem CID 1096310) has the molecular formula C19H15N5O2S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
PubChem CID1096310
Molecular FormulaC19H15N5O2S2
Molecular Weight409.50 g/mol
Exact Mass409.07
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H15N5O2S2/c25-16(10-24-12-20-15-9-5-4-8-14(15)17(24)26)21-18-22-23-19(28-18)27-11-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,22,25)
InChIKeyFBUUJNCYIVQNRD-UHFFFAOYSA-N
XLogP3.18
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N1-(1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806491
2-(4-oxoquinazolin-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 977572
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1778875
3-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 2945668
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 4347191
N-(5-{[(4-Oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16030466
4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 70681617
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135401287
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135527333
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135870938
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701509

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide (CID 1096310) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide?
The InChIKey is FBUUJNCYIVQNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S2/c25-16(10-24-12-20-15-9-5-4-8-14(15)17(24)26)21-18-22-23-19(28-18)27-11-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,22,25).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide has a molecular weight of 409.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 1096310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).