2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

C15H17N5OS2 — CID 136768021

IUPAC2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC[C@@H](C)Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C15H17N5OS2/c1-3-9(2)16-14-19-20-15(23-14)22-8-12-17-11-7-5-4-6-10(11)13(21)18-12/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18,21)/t9-/m1/s1
InChIKeyCFIYGNBFKIZVMO-SECBINFHSA-N
MW347.47 g/mol
LogP3.28
Rot. Bonds6

About 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 136768021) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID136768021
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC Name2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC[C@@H](C)Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C15H17N5OS2/c1-3-9(2)16-14-19-20-15(23-14)22-8-12-17-11-7-5-4-6-10(11)13(21)18-12/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18,21)/t9-/m1/s1
InChIKeyCFIYGNBFKIZVMO-SECBINFHSA-N
XLogP3.28
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135432043
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135568722
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
6,7-dimethoxy-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135718128
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 135425413
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135530355
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135631912
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135726942

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 136768021) is 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is CC[C@@H](C)Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1.
What is the InChIKey of 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is CFIYGNBFKIZVMO-SECBINFHSA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-3-9(2)16-14-19-20-15(23-14)22-8-12-17-11-7-5-4-6-10(11)13(21)18-12/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18,21)/t9-/m1/s1.
What are the key properties of 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 347.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136768021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).