[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane

C21H28N6OS2 — CID 142413954

IUPAC[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
SMILESCC(C)N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C21H28N6OS2/c1-15(2)25-30(4,28)18-12-22-21(23-13-18)27-9-7-26(8-10-27)16(3)17-5-6-20-19(11-17)24-14-29-20/h5-6,11-16H,7-10H2,1-4H3
InChIKeyHZOQBRJITIDQND-UHFFFAOYSA-N
MW444.63 g/mol
LogP3.83
Rot. Bonds5

About [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane (PubChem CID 142413954) has the molecular formula C21H28N6OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
PubChem CID142413954
Molecular FormulaC21H28N6OS2
Molecular Weight444.63 g/mol
Exact Mass444.18
IUPAC Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
SMILESCC(C)N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C21H28N6OS2/c1-15(2)25-30(4,28)18-12-22-21(23-13-18)27-9-7-26(8-10-27)16(3)17-5-6-20-19(11-17)24-14-29-20/h5-6,11-16H,7-10H2,1-4H3
InChIKeyHZOQBRJITIDQND-UHFFFAOYSA-N
XLogP3.83
TPSA74.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane (CID 142413954) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane is CC(C)N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1.
What is the InChIKey of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
The InChIKey is HZOQBRJITIDQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS2/c1-15(2)25-30(4,28)18-12-22-21(23-13-18)27-9-7-26(8-10-27)16(3)17-5-6-20-19(11-17)24-14-29-20/h5-6,11-16H,7-10H2,1-4H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane has a molecular weight of 444.63 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane is sourced from PubChem (CID 142413954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).