2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C19H17N5O2S2 — CID 135697684

IUPAC2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(Nc2nnc(SC(C)c3nc4ccccc4c(=O)[nH]3)s2)cc1
InChIInChI=1S/C19H17N5O2S2/c1-11(16-21-15-6-4-3-5-14(15)17(25)22-16)27-19-24-23-18(28-19)20-12-7-9-13(26-2)10-8-12/h3-11H,1-2H3,(H,20,23)(H,21,22,25)
InChIKeyKKIWPKAEMKKAEE-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.38
Rot. Bonds6

About 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135697684) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135697684
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(Nc2nnc(SC(C)c3nc4ccccc4c(=O)[nH]3)s2)cc1
InChIInChI=1S/C19H17N5O2S2/c1-11(16-21-15-6-4-3-5-14(15)17(25)22-16)27-19-24-23-18(28-19)20-12-7-9-13(26-2)10-8-12/h3-11H,1-2H3,(H,20,23)(H,21,22,25)
InChIKeyKKIWPKAEMKKAEE-UHFFFAOYSA-N
XLogP4.38
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one 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-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135830179
2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135819511
2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135675542
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135957965
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569572
2-[[5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135744581
2-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991758
2-[1-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137012365
2-[(1S)-1-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135690314
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
[(R)-(4-methoxyphenyl)-phenylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135677079

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135697684) is 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is COc1ccc(Nc2nnc(SC(C)c3nc4ccccc4c(=O)[nH]3)s2)cc1.
What is the InChIKey of 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is KKIWPKAEMKKAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-11(16-21-15-6-4-3-5-14(15)17(25)22-16)27-19-24-23-18(28-19)20-12-7-9-13(26-2)10-8-12/h3-11H,1-2H3,(H,20,23)(H,21,22,25).
What are the key properties of 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 411.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135697684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).