2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole

C18H16N6S — CID 155975559

IUPAC2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole
SMILESc1ccc2sc(N3CCN(c4ncnc5cnccc45)CC3)nc2c1
InChIInChI=1S/C18H16N6S/c1-2-4-16-14(3-1)22-18(25-16)24-9-7-23(8-10-24)17-13-5-6-19-11-15(13)20-12-21-17/h1-6,11-12H,7-10H2
InChIKeySUPLCYJJICJPFQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.96
Rot. Bonds2

About 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole

2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 155975559) has the molecular formula C18H16N6S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID155975559
Molecular FormulaC18H16N6S
Molecular Weight348.43 g/mol
Exact Mass348.12
IUPAC Name2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole
SMILESc1ccc2sc(N3CCN(c4ncnc5cnccc45)CC3)nc2c1
InChIInChI=1S/C18H16N6S/c1-2-4-16-14(3-1)22-18(25-16)24-9-7-23(8-10-24)17-13-5-6-19-11-15(13)20-12-21-17/h1-6,11-12H,7-10H2
InChIKeySUPLCYJJICJPFQ-UHFFFAOYSA-N
XLogP2.96
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 155942506
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 163344643
2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]-[1,3]thiazolo[4,5-c]pyridine
CID 166601649
4,5-dimethyl-2-(4-quinazolin-4-ylpiperazin-1-yl)-1,3-thiazole
CID 133391255
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 146074600
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 175650898
2-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
CID 154575945
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
2-[(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
CID 171334425
4-[4-(2-cyclopropyl-5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 154882881
4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
CID 165433317

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole (CID 155975559) is 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole is c1ccc2sc(N3CCN(c4ncnc5cnccc45)CC3)nc2c1.
What is the InChIKey of 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is SUPLCYJJICJPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c1-2-4-16-14(3-1)22-18(25-16)24-9-7-23(8-10-24)17-13-5-6-19-11-15(13)20-12-21-17/h1-6,11-12H,7-10H2.
What are the key properties of 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole?
2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 348.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 155975559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).