2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C19H17N5O2S2 — CID 112814506

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H17N5O2S2/c25-16(11-28-19-22-14-3-1-2-4-15(14)26-19)23-6-8-24(9-7-23)17-13-5-10-27-18(13)21-12-20-17/h1-5,10,12H,6-9,11H2
InChIKeyGJXUUFGAVINWPV-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.27
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 112814506) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID112814506
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H17N5O2S2/c25-16(11-28-19-22-14-3-1-2-4-15(14)26-19)23-6-8-24(9-7-23)17-13-5-10-27-18(13)21-12-20-17/h1-5,10,12H,6-9,11H2
InChIKeyGJXUUFGAVINWPV-UHFFFAOYSA-N
XLogP3.27
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone 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-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814507
2-(2-chlorophenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814510
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112813450
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112813472
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106999
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814536

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 112814506) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is O=C(CSc1nc2ccccc2o1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is GJXUUFGAVINWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c25-16(11-28-19-22-14-3-1-2-4-15(14)26-19)23-6-8-24(9-7-23)17-13-5-10-27-18(13)21-12-20-17/h1-5,10,12H,6-9,11H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 411.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 112814506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).