3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone

3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 158494698) has the molecular formula C71H75N19O6S4 and a molecular weight of 1418.78 g/mol. Its IUPAC name is 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name	3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID	158494698
Molecular Formula	C71H75N19O6S4
Molecular Weight	1418.78 g/mol
Exact Mass	1417.50
IUPAC Name	3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone
SMILES	CC(=O)Cc1cccc(Nc2ncc3ccc4sc(CN5CCN(C(C)=O)CC5)nc4c3n2)c1.CC(=O)N1CCN(Cc2nc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1.CC(=O)N1CCN(Cc2nc3ccc4cnc(Nc5cc(C)cc(C)c5)nc4c3s2)CC1
InChI	InChI=1S/C25H26N6O2S.C24H26N6OS.C22H23N7O3S2/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;1-15-10-16(2)12-19(11-15)26-24-25-13-18-4-5-20-23(22(18)28-24)32-21(27-20)14-29-6-8-30(9-7-29)17(3)31;1-14(30)29-9-7-28(8-10-29)13-19-26-21-18(33-19)6-5-15-12-24-22(27-20(15)21)25-16-3-2-4-17(11-16)34(23,31)32/h3-7,13-14H,8-12,15H2,1-2H3,(H,26,27,29);4-5,10-13H,6-9,14H2,1-3H3,(H,25,26,28);2-6,11-12H,7-10,13H2,1H3,(H2,23,31,32)(H,24,25,27)
InChIKey	HJDDAOIJYNWHPR-UHFFFAOYSA-N
XLogP	10.34
TPSA	299.98 Å²
H-Bond Donors	4
H-Bond Acceptors	24
Rotatable Bonds	15
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.78
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Analyze 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone (CID 158494698) is 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone is CC(=O)Cc1cccc(Nc2ncc3ccc4sc(CN5CCN(C(C)=O)CC5)nc4c3n2)c1.CC(=O)N1CCN(Cc2nc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1.CC(=O)N1CCN(Cc2nc3ccc4cnc(Nc5cc(C)cc(C)c5)nc4c3s2)CC1.

What is the InChIKey of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is HJDDAOIJYNWHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S.C24H26N6OS.C22H23N7O3S2/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;1-15-10-16(2)12-19(11-15)26-24-25-13-18-4-5-20-23(22(18)28-24)32-21(27-20)14-29-6-8-30(9-7-29)17(3)31;1-14(30)29-9-7-28(8-10-29)13-19-26-21-18(33-19)6-5-15-12-24-22(27-20(15)21)25-16-3-2-4-17(11-16)34(23,31)32/h3-7,13-14H,8-12,15H2,1-2H3,(H,26,27,29);4-5,10-13H,6-9,14H2,1-3H3,(H,25,26,28);2-6,11-12H,7-10,13H2,1H3,(H2,23,31,32)(H,24,25,27).

What are the key properties of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?

Where does this data come from?

All data for 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[4-[[8-(3,5-dimethylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158494698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).