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

C19H17N5O2S2 — CID 135830179

IUPAC2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCOc1cccc(Nc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)s2)c1
InChIInChI=1S/C19H17N5O2S2/c1-11(16-21-15-9-4-3-8-14(15)17(25)22-16)27-19-24-23-18(28-19)20-12-6-5-7-13(10-12)26-2/h3-11H,1-2H3,(H,20,23)(H,21,22,25)/t11-/m1/s1
InChIKeyTZEVAGCJTZBFKN-LLVKDONJSA-N
MW411.51 g/mol
LogP4.38
Rot. Bonds6

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

2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135830179) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135830179
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCOc1cccc(Nc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)s2)c1
InChIInChI=1S/C19H17N5O2S2/c1-11(16-21-15-9-4-3-8-14(15)17(25)22-16)27-19-24-23-18(28-19)20-12-6-5-7-13(10-12)26-2/h3-11H,1-2H3,(H,20,23)(H,21,22,25)/t11-/m1/s1
InChIKeyTZEVAGCJTZBFKN-LLVKDONJSA-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-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135697684
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
N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46435061
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569572
6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135530355
2-[[5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135744581
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
5-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 60513606
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 55424043

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135830179) is 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is COc1cccc(Nc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)s2)c1.
What is the InChIKey of 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is TZEVAGCJTZBFKN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-11(16-21-15-9-4-3-8-14(15)17(25)22-16)27-19-24-23-18(28-19)20-12-6-5-7-13(10-12)26-2/h3-11H,1-2H3,(H,20,23)(H,21,22,25)/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[[5-(3-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-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135830179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).