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

C19H22N6O3S2 — CID 87365363

IUPACN-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide
SMILESCC(CO)Nc1nc2c(s1)-c1nc(Nc3cccc(NS(C)(=O)=O)c3)ncc1CC2
InChIInChI=1S/C19H22N6O3S2/c1-11(10-26)21-19-23-15-7-6-12-9-20-18(24-16(12)17(15)29-19)22-13-4-3-5-14(8-13)25-30(2,27)28/h3-5,8-9,11,25-26H,6-7,10H2,1-2H3,(H,21,23)(H,20,22,24)
InChIKeyILMWRUDEZYKLFK-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.61
Rot. Bonds7

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

N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide (PubChem CID 87365363) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide
PubChem CID87365363
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC NameN-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide
SMILESCC(CO)Nc1nc2c(s1)-c1nc(Nc3cccc(NS(C)(=O)=O)c3)ncc1CC2
InChIInChI=1S/C19H22N6O3S2/c1-11(10-26)21-19-23-15-7-6-12-9-20-18(24-16(12)17(15)29-19)22-13-4-3-5-14(8-13)25-30(2,27)28/h3-5,8-9,11,25-26H,6-7,10H2,1-2H3,(H,21,23)(H,20,22,24)
InChIKeyILMWRUDEZYKLFK-UHFFFAOYSA-N
XLogP2.61
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide (CID 87365363) is N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide is CC(CO)Nc1nc2c(s1)-c1nc(Nc3cccc(NS(C)(=O)=O)c3)ncc1CC2.
What is the InChIKey of N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ILMWRUDEZYKLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-11(10-26)21-19-23-15-7-6-12-9-20-18(24-16(12)17(15)29-19)22-13-4-3-5-14(8-13)25-30(2,27)28/h3-5,8-9,11,25-26H,6-7,10H2,1-2H3,(H,21,23)(H,20,22,24).
What are the key properties of N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide?
N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide has a molecular weight of 446.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1-hydroxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 87365363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).