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

C20H25N5S2 — CID 146414864

IUPAC5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole
SMILESCCSc1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C20H25N5S2/c1-4-26-17-12-21-20(22-13-17)25-9-7-24(8-10-25)14(2)16-5-6-19-18(11-16)23-15(3)27-19/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyHRLQWCSCLQURRE-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.39
Rot. Bonds5

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

5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole (PubChem CID 146414864) has the molecular formula C20H25N5S2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole
PubChem CID146414864
Molecular FormulaC20H25N5S2
Molecular Weight399.59 g/mol
Exact Mass399.16
IUPAC Name5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole
SMILESCCSc1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C20H25N5S2/c1-4-26-17-12-21-20(22-13-17)25-9-7-24(8-10-25)14(2)16-5-6-19-18(11-16)23-15(3)27-19/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyHRLQWCSCLQURRE-UHFFFAOYSA-N
XLogP4.39
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole (CID 146414864) is 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole is CCSc1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1.
What is the InChIKey of 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole?
The InChIKey is HRLQWCSCLQURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S2/c1-4-26-17-12-21-20(22-13-17)25-9-7-24(8-10-25)14(2)16-5-6-19-18(11-16)23-15(3)27-19/h5-6,11-14H,4,7-10H2,1-3H3.
What are the key properties of 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole?
5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole has a molecular weight of 399.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 146414864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).