4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C17H15N5S2 — CID 155942506

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc2sc(N3CCN(c4ncnc5sccc45)CC3)nc2c1
InChIInChI=1S/C17H15N5S2/c1-2-4-14-13(3-1)20-17(24-14)22-8-6-21(7-9-22)15-12-5-10-23-16(12)19-11-18-15/h1-5,10-11H,6-9H2
InChIKeyPKQBGVNKDCVUFR-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.63
Rot. Bonds2

About 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 155942506) has the molecular formula C17H15N5S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID155942506
Molecular FormulaC17H15N5S2
Molecular Weight353.48 g/mol
Exact Mass353.08
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc2sc(N3CCN(c4ncnc5sccc45)CC3)nc2c1
InChIInChI=1S/C17H15N5S2/c1-2-4-14-13(3-1)20-17(24-14)22-8-6-21(7-9-22)15-12-5-10-23-16(12)19-11-18-15/h1-5,10-11H,6-9H2
InChIKeyPKQBGVNKDCVUFR-UHFFFAOYSA-N
XLogP3.63
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole
CID 155975559
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814507
4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
CID 157019262
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 163344643
4-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814910
4-thieno[2,3-d]pyrimidin-4-ylmorpholine
CID 2457329
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
4-[4-(2-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 4811206
(1R)-1-phenyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanol
CID 95318735
4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711
4-(4-pyrrol-1-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 56822117
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 163343513

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 155942506) is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine is c1ccc2sc(N3CCN(c4ncnc5sccc45)CC3)nc2c1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is PKQBGVNKDCVUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S2/c1-2-4-14-13(3-1)20-17(24-14)22-8-6-21(7-9-22)15-12-5-10-23-16(12)19-11-18-15/h1-5,10-11H,6-9H2.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 353.48 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 155942506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).