2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile

C18H18N6O2S2 — CID 9478223

About 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile

2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile (PubChem CID 9478223) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile
• PubChem CID: 9478223
• Molecular Formula: C18H18N6O2S2
• Molecular Weight: 414.52 g/mol
• Exact Mass: 414.09
• IUPAC Name: 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile
• SMILES: N#CCn1c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2ccccc2c1=O
• InChI: InChI=1S/C18H18N6O2S2/c19-7-8-24-15(21-14-6-2-1-5-13(14)16(24)25)11-27-18-23-22-17(28-18)20-10-12-4-3-9-26-12/h1-2,5-6,12H,3-4,8-11H2,(H,20,22)/t12-/m1/s1
• InChIKey: HNIZTTCSJYCSPZ-GFCCVEGCSA-N
• XLogP: 2.65
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?

The IUPAC name of 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile (CID 9478223) is 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile.

What is the SMILES notation for 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?

The canonical SMILES for 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile is N#CCn1c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2ccccc2c1=O.

What is the InChIKey of 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?

The InChIKey is HNIZTTCSJYCSPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c19-7-8-24-15(21-14-6-2-1-5-13(14)16(24)25)11-27-18-23-22-17(28-18)20-10-12-4-3-9-26-12/h1-2,5-6,12H,3-4,8-11H2,(H,20,22)/t12-/m1/s1.

What are the key properties of 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?

2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile has a molecular weight of 414.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile is sourced from PubChem (CID 9478223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).