1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride

C93H109BrCl6N24O3S3 — CID 157418569

IUPAC1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride
SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccnnc3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccnnc3)CC2)s1)Cc1c[nH]c2ccccc12.Cl.Clc1cc(Cl)c(Cl)nn1.Clc1cc(N2CCNCC2)c(Cl)nn1.c1cc(N2CCNCC2)cnn1
InChIInChI=1S/2C27H32N6OS.C19H21BrN2OS.C8H10Cl2N4.C8H12N4.C4HCl3N2.ClH/c2*1-2-3-6-20(15-21-17-28-24-8-5-4-7-23(21)24)16-25(34)26-19-29-27(35-26)33-13-11-32(12-14-33)22-9-10-30-31-18-22;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;9-7-5-6(8(10)13-12-7)14-3-1-11-2-4-14;1-2-10-11-7-8(1)12-5-3-9-4-6-12;5-2-1-3(6)8-9-4(2)7;/h2*4-5,7-10,17-20,28H,2-3,6,11-16H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;5,11H,1-4H2;1-2,7,9H,3-6H2;1H;1H
InChIKeyILFAZBMAKJQJEU-UHFFFAOYSA-N
MW1999.88 g/mol
LogP20.67
Rot. Bonds30

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride (PubChem CID 157418569) has the molecular formula C93H109BrCl6N24O3S3 and a molecular weight of 1999.88 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride
PubChem CID157418569
Molecular FormulaC93H109BrCl6N24O3S3
Molecular Weight1999.88 g/mol
Exact Mass1994.56
IUPAC Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride
SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccnnc3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccnnc3)CC2)s1)Cc1c[nH]c2ccccc12.Cl.Clc1cc(Cl)c(Cl)nn1.Clc1cc(N2CCNCC2)c(Cl)nn1.c1cc(N2CCNCC2)cnn1
InChIInChI=1S/2C27H32N6OS.C19H21BrN2OS.C8H10Cl2N4.C8H12N4.C4HCl3N2.ClH/c2*1-2-3-6-20(15-21-17-28-24-8-5-4-7-23(21)24)16-25(34)26-19-29-27(35-26)33-13-11-32(12-14-33)22-9-10-30-31-18-22;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;9-7-5-6(8(10)13-12-7)14-3-1-11-2-4-14;1-2-10-11-7-8(1)12-5-3-9-4-6-12;5-2-1-3(6)8-9-4(2)7;/h2*4-5,7-10,17-20,28H,2-3,6,11-16H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;5,11H,1-4H2;1-2,7,9H,3-6H2;1H;1H
InChIKeyILFAZBMAKJQJEU-UHFFFAOYSA-N
XLogP20.67
TPSA309.65 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001999.88
LogP ≤ 520.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride with MolForge

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Related Compounds

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 157330070
3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 161272316
3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 161942807
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine
CID 157069331
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 157293585
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(1-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one);5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
CID 157356929
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine
CID 157437101
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(1-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one);4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 157527181
5-bromopyrimidine;1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);5-piperazin-1-ylpyrimidine;hydrochloride
CID 157619775
1-[2-(3-amino-4-ethenyl-2,5-dihydropyrrol-1-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 158001003
N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;4-(1H-indol-3-yl)-1-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
CID 158143157
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);1-pyridin-4-ylpiperazine
CID 158223873

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride?
The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride (CID 157418569) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccnnc3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccnnc3)CC2)s1)Cc1c[nH]c2ccccc12.Cl.Clc1cc(Cl)c(Cl)nn1.Clc1cc(N2CCNCC2)c(Cl)nn1.c1cc(N2CCNCC2)cnn1.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride?
The InChIKey is ILFAZBMAKJQJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32N6OS.C19H21BrN2OS.C8H10Cl2N4.C8H12N4.C4HCl3N2.ClH/c2*1-2-3-6-20(15-21-17-28-24-8-5-4-7-23(21)24)16-25(34)26-19-29-27(35-26)33-13-11-32(12-14-33)22-9-10-30-31-18-22;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;9-7-5-6(8(10)13-12-7)14-3-1-11-2-4-14;1-2-10-11-7-8(1)12-5-3-9-4-6-12;5-2-1-3(6)8-9-4(2)7;/h2*4-5,7-10,17-20,28H,2-3,6,11-16H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;5,11H,1-4H2;1-2,7,9H,3-6H2;1H;1H.
What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride?
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride has a molecular weight of 1999.88 g/mol, XLogP of 20.67, 30 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;3,6-dichloro-4-piperazin-1-ylpyridazine;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-pyridazin-4-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-piperazin-1-ylpyridazine;3,4,6-trichloropyridazine;hydrochloride is sourced from PubChem (CID 157418569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).