1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one

C25H28N6O2S — CID 159366525

IUPAC1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(Nc2ncc3c(n2)-c2nc(CN4CCN(C(C)=O)CC4)sc2CC3)c1
InChIInChI=1S/C25H28N6O2S/c1-16(32)12-18-4-3-5-20(13-18)27-25-26-14-19-6-7-21-24(23(19)29-25)28-22(34-21)15-30-8-10-31(11-9-30)17(2)33/h3-5,13-14H,6-12,15H2,1-2H3,(H,26,27,29)
InChIKeyMHOIXEPLPACNSR-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.24
Rot. Bonds6

About 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one

1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one (PubChem CID 159366525) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one
PubChem CID159366525
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(Nc2ncc3c(n2)-c2nc(CN4CCN(C(C)=O)CC4)sc2CC3)c1
InChIInChI=1S/C25H28N6O2S/c1-16(32)12-18-4-3-5-20(13-18)27-25-26-14-19-6-7-21-24(23(19)29-25)28-22(34-21)15-30-8-10-31(11-9-30)17(2)33/h3-5,13-14H,6-12,15H2,1-2H3,(H,26,27,29)
InChIKeyMHOIXEPLPACNSR-UHFFFAOYSA-N
XLogP3.24
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one?
The IUPAC name of 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one (CID 159366525) is 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one is CC(=O)Cc1cccc(Nc2ncc3c(n2)-c2nc(CN4CCN(C(C)=O)CC4)sc2CC3)c1.
What is the InChIKey of 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one?
The InChIKey is MHOIXEPLPACNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16(32)12-18-4-3-5-20(13-18)27-25-26-14-19-6-7-21-24(23(19)29-25)28-22(34-21)15-30-8-10-31(11-9-30)17(2)33/h3-5,13-14H,6-12,15H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one?
1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one has a molecular weight of 476.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one is sourced from PubChem (CID 159366525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).