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

C84H100BrN15O3S3 — CID 158223873

IUPAC1-(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

SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccncc3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccncc3)CC2)s1)Cc1c[nH]c2ccccc12.c1cc(N2CCNCC2)ccn1

InChIInChI=1S/2C28H33N5OS.C19H21BrN2OS.C9H13N3/c2*1-2-3-6-21(17-22-19-30-25-8-5-4-7-24(22)25)18-26(34)27-20-31-28(35-27)33-15-13-32(14-16-33)23-9-11-29-12-10-23;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;1-3-10-4-2-9(1)12-7-5-11-6-8-12/h2*4-5,7-12,19-21,30H,2-3,6,13-18H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-4,11H,5-8H2

InChIKeyGDOLAMIICNZSEC-UHFFFAOYSA-N

MW1543.93 g/mol

LogP18.44

Rot. Bonds29

About 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

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 (PubChem CID 158223873) has the molecular formula C84H100BrN15O3S3 and a molecular weight of 1543.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	158223873
Molecular Formula	C84H100BrN15O3S3
Molecular Weight	1543.93 g/mol
Exact Mass	1541.65
IUPAC Name	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
SMILES	CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccncc3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccncc3)CC2)s1)Cc1c[nH]c2ccccc12.c1cc(N2CCNCC2)ccn1
InChI	InChI=1S/2C28H33N5OS.C19H21BrN2OS.C9H13N3/c21-2-3-6-21(17-22-19-30-25-8-5-4-7-24(22)25)18-26(34)27-20-31-28(35-27)33-15-13-32(14-16-33)23-9-11-29-12-10-23;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;1-3-10-4-2-9(1)12-7-5-11-6-8-12/h24-5,7-12,19-21,30H,2-3,6,13-18H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-4,11H,5-8H2
InChIKey	GDOLAMIICNZSEC-UHFFFAOYSA-N
XLogP	18.44
TPSA	204.15 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	29
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.93
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Related Compounds

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;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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccncc3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ccncc3)CC2)s1)Cc1c[nH]c2ccccc12.c1cc(N2CCNCC2)ccn1.

What is the InChIKey of 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?

The InChIKey is GDOLAMIICNZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33N5OS.C19H21BrN2OS.C9H13N3/c2*1-2-3-6-21(17-22-19-30-25-8-5-4-7-24(22)25)18-26(34)27-20-31-28(35-27)33-15-13-32(14-16-33)23-9-11-29-12-10-23;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;1-3-10-4-2-9(1)12-7-5-11-6-8-12/h2*4-5,7-12,19-21,30H,2-3,6,13-18H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-4,11H,5-8H2.

What are the key properties of 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?

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 has a molecular weight of 1543.93 g/mol, XLogP of 18.44, 29 rotatable bonds, 4 hydrogen bond donors, and 18 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;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 is sourced from PubChem (CID 158223873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).