1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol

C58H69BrN8O4S2 — CID 160861731

IUPAC1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccc(O)cc3)CC2)s1)Cc1c[nH]c2ccccc12.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C29H34N4O2S.C19H21BrN2OS.C10H14N2O/c1-2-3-6-21(17-22-19-30-26-8-5-4-7-25(22)26)18-27(35)28-20-31-29(36-28)33-15-13-32(14-16-33)23-9-11-24(34)12-10-23;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;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h4-5,7-12,19-21,30,34H,2-3,6,13-18H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-4,11,13H,5-8H2
InChIKeySKORBCVPQFNXSA-UHFFFAOYSA-N
MW1086.28 g/mol
LogP13.09
Rot. Bonds19

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol (PubChem CID 160861731) has the molecular formula C58H69BrN8O4S2 and a molecular weight of 1086.28 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
PubChem CID160861731
Molecular FormulaC58H69BrN8O4S2
Molecular Weight1086.28 g/mol
Exact Mass1084.41
IUPAC Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccc(O)cc3)CC2)s1)Cc1c[nH]c2ccccc12.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C29H34N4O2S.C19H21BrN2OS.C10H14N2O/c1-2-3-6-21(17-22-19-30-26-8-5-4-7-25(22)26)18-27(35)28-20-31-29(36-28)33-15-13-32(14-16-33)23-9-11-24(34)12-10-23;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;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h4-5,7-12,19-21,30,34H,2-3,6,13-18H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-4,11,13H,5-8H2
InChIKeySKORBCVPQFNXSA-UHFFFAOYSA-N
XLogP13.09
TPSA153.71 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.28
LogP ≤ 513.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol with MolForge

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Related Compounds

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161250641
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 161262600
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
CID 161127332
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
CID 162053131
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 158957268
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148

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;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol?
The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol (CID 160861731) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccc(O)cc3)CC2)s1)Cc1c[nH]c2ccccc12.Oc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol?
The InChIKey is SKORBCVPQFNXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S.C19H21BrN2OS.C10H14N2O/c1-2-3-6-21(17-22-19-30-26-8-5-4-7-25(22)26)18-27(35)28-20-31-29(36-28)33-15-13-32(14-16-33)23-9-11-24(34)12-10-23;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;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h4-5,7-12,19-21,30,34H,2-3,6,13-18H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-4,11,13H,5-8H2.
What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol?
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol has a molecular weight of 1086.28 g/mol, XLogP of 13.09, 19 rotatable bonds, 5 hydrogen bond donors, and 12 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;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol is sourced from PubChem (CID 160861731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).