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

C81H97BrN18O3S3 — CID 157437101

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine

SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1)Cc1c[nH]c2ccccc12.c1cnc(N2CCNCC2)nc1

InChIInChI=1S/2C27H32N6OS.C19H21BrN2OS.C8H12N4/c2*1-2-3-7-20(16-21-18-30-23-9-5-4-8-22(21)23)17-24(34)25-19-31-27(35-25)33-14-12-32(13-15-33)26-28-10-6-11-29-26;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;1-2-10-8(11-3-1)12-6-4-9-5-7-12/h2*4-6,8-11,18-20,30H,2-3,7,12-17H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-3,9H,4-7H2

InChIKeyBRFUEANNIFCXIY-UHFFFAOYSA-N

MW1546.89 g/mol

LogP16.62

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine

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 (PubChem CID 157437101) has the molecular formula C81H97BrN18O3S3 and a molecular weight of 1546.89 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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine.

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine
PubChem CID	157437101
Molecular Formula	C81H97BrN18O3S3
Molecular Weight	1546.89 g/mol
Exact Mass	1544.63
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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine
SMILES	CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1)Cc1c[nH]c2ccccc12.c1cnc(N2CCNCC2)nc1
InChI	InChI=1S/2C27H32N6OS.C19H21BrN2OS.C8H12N4/c21-2-3-7-20(16-21-18-30-23-9-5-4-8-22(21)23)17-24(34)25-19-31-27(35-25)33-14-12-32(13-15-33)26-28-10-6-11-29-26;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;1-2-10-8(11-3-1)12-6-4-9-5-7-12/h24-6,8-11,18-20,30H,2-3,7,12-17H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-3,9H,4-7H2
InChIKey	BRFUEANNIFCXIY-UHFFFAOYSA-N
XLogP	16.62
TPSA	242.82 Å²
H-Bond Donors	4
H-Bond Acceptors	21
Rotatable Bonds	29
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.89
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine?

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine (CID 157437101) 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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine.

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine?

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1)Cc1c[nH]c2ccccc12.c1cnc(N2CCNCC2)nc1.

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine?

The InChIKey is BRFUEANNIFCXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32N6OS.C19H21BrN2OS.C8H12N4/c2*1-2-3-7-20(16-21-18-30-23-9-5-4-8-22(21)23)17-24(34)25-19-31-27(35-25)33-14-12-32(13-15-33)26-28-10-6-11-29-26;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;1-2-10-8(11-3-1)12-6-4-9-5-7-12/h2*4-6,8-11,18-20,30H,2-3,7,12-17H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;1-3,9H,4-7H2.

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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine?

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 has a molecular weight of 1546.89 g/mol, XLogP of 16.62, 29 rotatable bonds, 4 hydrogen bond donors, and 21 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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);2-piperazin-1-ylpyrimidine is sourced from PubChem (CID 157437101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).