3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one

C71H93N13O5S3 — CID 159573140

IUPAC3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1cc2ccccc2[nH]c1=O.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1cnc2ccccn12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1onc2ccccc12
InChIInChI=1S/C25H32N4O2S.C23H31N5OS.C23H30N4O2S/c1-3-4-7-18(14-20-16-19-8-5-6-9-21(19)27-24(20)31)15-22(30)23-17-26-25(32-23)29-12-10-28(2)11-13-29;1-3-4-7-18(14-19-16-24-22-8-5-6-9-28(19)22)15-20(29)21-17-25-23(30-21)27-12-10-26(2)11-13-27;1-3-4-7-17(15-21-18-8-5-6-9-19(18)25-29-21)14-20(28)22-16-24-23(30-22)27-12-10-26(2)11-13-27/h5-6,8-9,16-18H,3-4,7,10-15H2,1-2H3,(H,27,31);5-6,8-9,16-18H,3-4,7,10-15H2,1-2H3;5-6,8-9,16-17H,3-4,7,10-15H2,1-2H3
InChIKeyMIBPCWRHYPYLMI-UHFFFAOYSA-N
MW1304.81 g/mol
LogP13.18
Rot. Bonds27

About 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one

3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one (PubChem CID 159573140) has the molecular formula C71H93N13O5S3 and a molecular weight of 1304.81 g/mol. Its IUPAC name is 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one
PubChem CID159573140
Molecular FormulaC71H93N13O5S3
Molecular Weight1304.81 g/mol
Exact Mass1303.66
IUPAC Name3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1cc2ccccc2[nH]c1=O.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1cnc2ccccn12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1onc2ccccc12
InChIInChI=1S/C25H32N4O2S.C23H31N5OS.C23H30N4O2S/c1-3-4-7-18(14-20-16-19-8-5-6-9-21(19)27-24(20)31)15-22(30)23-17-26-25(32-23)29-12-10-28(2)11-13-29;1-3-4-7-18(14-19-16-24-22-8-5-6-9-28(19)22)15-20(29)21-17-25-23(30-21)27-12-10-26(2)11-13-27;1-3-4-7-17(15-21-18-8-5-6-9-19(18)25-29-21)14-20(28)22-16-24-23(30-22)27-12-10-26(2)11-13-27/h5-6,8-9,16-18H,3-4,7,10-15H2,1-2H3,(H,27,31);5-6,8-9,16-18H,3-4,7,10-15H2,1-2H3;5-6,8-9,16-17H,3-4,7,10-15H2,1-2H3
InChIKeyMIBPCWRHYPYLMI-UHFFFAOYSA-N
XLogP13.18
TPSA185.51 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.81
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one?
The IUPAC name of 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one (CID 159573140) is 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one?
The canonical SMILES for 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one is CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1cc2ccccc2[nH]c1=O.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1cnc2ccccn12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1onc2ccccc12.
What is the InChIKey of 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one?
The InChIKey is MIBPCWRHYPYLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S.C23H31N5OS.C23H30N4O2S/c1-3-4-7-18(14-20-16-19-8-5-6-9-21(19)27-24(20)31)15-22(30)23-17-26-25(32-23)29-12-10-28(2)11-13-29;1-3-4-7-18(14-19-16-24-22-8-5-6-9-28(19)22)15-20(29)21-17-25-23(30-21)27-12-10-26(2)11-13-27;1-3-4-7-17(15-21-18-8-5-6-9-19(18)25-29-21)14-20(28)22-16-24-23(30-22)27-12-10-26(2)11-13-27/h5-6,8-9,16-18H,3-4,7,10-15H2,1-2H3,(H,27,31);5-6,8-9,16-18H,3-4,7,10-15H2,1-2H3;5-6,8-9,16-17H,3-4,7,10-15H2,1-2H3.
What are the key properties of 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one?
3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one has a molecular weight of 1304.81 g/mol, XLogP of 13.18, 27 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1-benzoxazol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(imidazo[1,2-a]pyridin-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]hexyl]-1H-quinolin-2-one is sourced from PubChem (CID 159573140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).