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

C22H23N7O4S2 — CID 59262768

IUPAC3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1
InChIInChI=1S/C22H23N7O4S2/c1-13(30)28-7-9-29(10-8-28)21(31)20-26-17-6-5-14-12-24-22(27-18(14)19(17)34-20)25-15-3-2-4-16(11-15)35(23,32)33/h2-4,11-12H,5-10H2,1H3,(H2,23,32,33)(H,24,25,27)
InChIKeyBZARFPXCVIOWQC-UHFFFAOYSA-N
MW513.61 g/mol
LogP1.39
Rot. Bonds4

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

3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide (PubChem CID 59262768) has the molecular formula C22H23N7O4S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
PubChem CID59262768
Molecular FormulaC22H23N7O4S2
Molecular Weight513.61 g/mol
Exact Mass513.13
IUPAC Name3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1
InChIInChI=1S/C22H23N7O4S2/c1-13(30)28-7-9-29(10-8-28)21(31)20-26-17-6-5-14-12-24-22(27-18(14)19(17)34-20)25-15-3-2-4-16(11-15)35(23,32)33/h2-4,11-12H,5-10H2,1H3,(H2,23,32,33)(H,24,25,27)
InChIKeyBZARFPXCVIOWQC-UHFFFAOYSA-N
XLogP1.39
TPSA151.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide (CID 59262768) is 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide is CC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1.
What is the InChIKey of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
The InChIKey is BZARFPXCVIOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4S2/c1-13(30)28-7-9-29(10-8-28)21(31)20-26-17-6-5-14-12-24-22(27-18(14)19(17)34-20)25-15-3-2-4-16(11-15)35(23,32)33/h2-4,11-12H,5-10H2,1H3,(H2,23,32,33)(H,24,25,27).
What are the key properties of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide?
3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide has a molecular weight of 513.61 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).