[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C43H43N9O4S3 — CID 159206383

IUPAC[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(c3ccccn3)CC2)on1.Cc1cc(CSc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)on1
InChIInChI=1S/C22H21N5O2S2.C21H22N4O2S/c1-15-12-16(29-25-15)13-31-19-5-3-2-4-17(19)22(28)27-9-7-26(8-10-27)20-18-6-11-30-21(18)24-14-23-20;1-16-14-17(27-23-16)15-28-19-7-3-2-6-18(19)21(26)25-12-10-24(11-13-25)20-8-4-5-9-22-20/h2-6,11-12,14H,7-10,13H2,1H3;2-9,14H,10-13,15H2,1H3
InChIKeyKPYDBYKVOGJKLL-UHFFFAOYSA-N
MW846.08 g/mol
LogP7.88
Rot. Bonds10

About [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 159206383) has the molecular formula C43H43N9O4S3 and a molecular weight of 846.08 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID159206383
Molecular FormulaC43H43N9O4S3
Molecular Weight846.08 g/mol
Exact Mass845.26
IUPAC Name[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(c3ccccn3)CC2)on1.Cc1cc(CSc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)on1
InChIInChI=1S/C22H21N5O2S2.C21H22N4O2S/c1-15-12-16(29-25-15)13-31-19-5-3-2-4-17(19)22(28)27-9-7-26(8-10-27)20-18-6-11-30-21(18)24-14-23-20;1-16-14-17(27-23-16)15-28-19-7-3-2-6-18(19)21(26)25-12-10-24(11-13-25)20-8-4-5-9-22-20/h2-6,11-12,14H,7-10,13H2,1H3;2-9,14H,10-13,15H2,1H3
InChIKeyKPYDBYKVOGJKLL-UHFFFAOYSA-N
XLogP7.88
TPSA137.83 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.08
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 132259634
1-[4-[6-[(4-Methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42874865
1-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 21939516
4-amino-2-(5-methyl-1,2-oxazol-3-yl)-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45275620
4-amino-2-(5-methyl-1,2-oxazol-3-yl)-N-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45275623
[2-[(3-Methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56480926
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56481445
[2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814616
[2-[(3-Methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814684
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814732
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112815441
[4-(5-Chloro-2-pyridinyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone;[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 132259204

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 159206383) is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1cc(CSc2ccccc2C(=O)N2CCN(c3ccccn3)CC2)on1.Cc1cc(CSc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)on1.
What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is KPYDBYKVOGJKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2.C21H22N4O2S/c1-15-12-16(29-25-15)13-31-19-5-3-2-4-17(19)22(28)27-9-7-26(8-10-27)20-18-6-11-30-21(18)24-14-23-20;1-16-14-17(27-23-16)15-28-19-7-3-2-6-18(19)21(26)25-12-10-24(11-13-25)20-8-4-5-9-22-20/h2-6,11-12,14H,7-10,13H2,1H3;2-9,14H,10-13,15H2,1H3.
What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 846.08 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 159206383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).