1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone

C21H23N5O2S — CID 87365733

About 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone

1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone (PubChem CID 87365733) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone
• PubChem CID: 87365733
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone
• SMILES: COCC(C)Nc1nc2c(s1)-c1nc(Nc3cccc(C(C)=O)c3)ncc1CC2
• InChI: InChI=1S/C21H23N5O2S/c1-12(11-28-3)23-21-25-17-8-7-15-10-22-20(26-18(15)19(17)29-21)24-16-6-4-5-14(9-16)13(2)27/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,25)(H,22,24,26)
• InChIKey: ZWGOZALFHGPQEK-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone?

The IUPAC name of 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone (CID 87365733) is 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone.

What is the SMILES notation for 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone?

The canonical SMILES for 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone is COCC(C)Nc1nc2c(s1)-c1nc(Nc3cccc(C(C)=O)c3)ncc1CC2.

What is the InChIKey of 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone?

The InChIKey is ZWGOZALFHGPQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12(11-28-3)23-21-25-17-8-7-15-10-22-20(26-18(15)19(17)29-21)24-16-6-4-5-14(9-16)13(2)27/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,25)(H,22,24,26).

What are the key properties of 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone?

1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone has a molecular weight of 409.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone is sourced from PubChem (CID 87365733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).