3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide

C21H23N7O3S2 — CID 59262924

IUPAC3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1
InChIInChI=1S/C21H23N7O3S2/c1-13(29)27-7-9-28(10-8-27)21-25-17-6-5-14-12-23-20(26-18(14)19(17)32-21)24-15-3-2-4-16(11-15)33(22,30)31/h2-4,11-12H,5-10H2,1H3,(H2,22,30,31)(H,23,24,26)
InChIKeySFFNHFONRCZAIH-UHFFFAOYSA-N
MW485.60 g/mol
LogP1.76
Rot. Bonds4

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

3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide (PubChem CID 59262924) has the molecular formula C21H23N7O3S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
PubChem CID59262924
Molecular FormulaC21H23N7O3S2
Molecular Weight485.60 g/mol
Exact Mass485.13
IUPAC Name3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1
InChIInChI=1S/C21H23N7O3S2/c1-13(29)27-7-9-28(10-8-27)21-25-17-6-5-14-12-23-20(26-18(14)19(17)32-21)24-15-3-2-4-16(11-15)33(22,30)31/h2-4,11-12H,5-10H2,1H3,(H2,22,30,31)(H,23,24,26)
InChIKeySFFNHFONRCZAIH-UHFFFAOYSA-N
XLogP1.76
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide (CID 59262924) is 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide is CC(=O)N1CCN(c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1.
What is the InChIKey of 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
The InChIKey is SFFNHFONRCZAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S2/c1-13(29)27-7-9-28(10-8-27)21-25-17-6-5-14-12-23-20(26-18(14)19(17)32-21)24-15-3-2-4-16(11-15)33(22,30)31/h2-4,11-12H,5-10H2,1H3,(H2,22,30,31)(H,23,24,26).
What are the key properties of 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide has a molecular weight of 485.60 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-acetylpiperazin-1-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).