2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole

C19H23N5S2 — CID 156777332

IUPAC2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCSc1cnc(N2CCN([C@H](C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C19H23N5S2/c1-13(15-4-5-18-17(10-15)22-14(2)26-18)23-6-8-24(9-7-23)19-20-11-16(25-3)12-21-19/h4-5,10-13H,6-9H2,1-3H3/t13-/m1/s1
InChIKeySEUWSTDQAIFQIY-CYBMUJFWSA-N
MW385.56 g/mol
LogP4.00
Rot. Bonds4

About 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole

2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 156777332) has the molecular formula C19H23N5S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID156777332
Molecular FormulaC19H23N5S2
Molecular Weight385.56 g/mol
Exact Mass385.14
IUPAC Name2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCSc1cnc(N2CCN([C@H](C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C19H23N5S2/c1-13(15-4-5-18-17(10-15)22-14(2)26-18)23-6-8-24(9-7-23)19-20-11-16(25-3)12-21-19/h4-5,10-13H,6-9H2,1-3H3/t13-/m1/s1
InChIKeySEUWSTDQAIFQIY-CYBMUJFWSA-N
XLogP4.00
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole (CID 156777332) is 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole is CSc1cnc(N2CCN([C@H](C)c3ccc4sc(C)nc4c3)CC2)nc1.
What is the InChIKey of 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is SEUWSTDQAIFQIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N5S2/c1-13(15-4-5-18-17(10-15)22-14(2)26-18)23-6-8-24(9-7-23)19-20-11-16(25-3)12-21-19/h4-5,10-13H,6-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 385.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 156777332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).