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

C20H26N6OS2 — CID 142413993

IUPACmethyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C20H26N6OS2/c1-14(16-5-6-19-18(11-16)24-15(2)28-19)25-7-9-26(10-8-25)20-22-12-17(13-23-20)29(4,27)21-3/h5-6,11-14H,7-10H2,1-4H3
InChIKeyKISSXBYRIWTOAQ-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.36
Rot. Bonds4

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

methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane (PubChem CID 142413993) has the molecular formula C20H26N6OS2 and a molecular weight of 430.60 g/mol. Its IUPAC name is methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane.

Molecular Properties

Compound Namemethyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane
PubChem CID142413993
Molecular FormulaC20H26N6OS2
Molecular Weight430.60 g/mol
Exact Mass430.16
IUPAC Namemethyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C20H26N6OS2/c1-14(16-5-6-19-18(11-16)24-15(2)28-19)25-7-9-26(10-8-25)20-22-12-17(13-23-20)29(4,27)21-3/h5-6,11-14H,7-10H2,1-4H3
InChIKeyKISSXBYRIWTOAQ-UHFFFAOYSA-N
XLogP3.36
TPSA74.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane?
The IUPAC name of methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane (CID 142413993) is methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane.
What is the SMILES notation for methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane?
The canonical SMILES for methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane is CN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1.
What is the InChIKey of methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane?
The InChIKey is KISSXBYRIWTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS2/c1-14(16-5-6-19-18(11-16)24-15(2)28-19)25-7-9-26(10-8-25)20-22-12-17(13-23-20)29(4,27)21-3/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane?
methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane has a molecular weight of 430.60 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 142413993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).