imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane

C19H24N6S2 — CID 142414097

IUPACimino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane
SMILES[H]/N=S(\C)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C19H24N6S2/c1-13(15-4-5-18-17(10-15)23-14(2)26-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)27(3)20/h4-5,10-13,20H,6-9H2,1-3H3
InChIKeyIGESHQGUXNPINT-UHFFFAOYSA-N
MW400.58 g/mol
LogP3.65
Rot. Bonds4

About imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane

imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane (PubChem CID 142414097) has the molecular formula C19H24N6S2 and a molecular weight of 400.58 g/mol. Its IUPAC name is imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane.

Molecular Properties

Compound Nameimino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane
PubChem CID142414097
Molecular FormulaC19H24N6S2
Molecular Weight400.58 g/mol
Exact Mass400.15
IUPAC Nameimino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane
SMILES[H]/N=S(\C)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C19H24N6S2/c1-13(15-4-5-18-17(10-15)23-14(2)26-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)27(3)20/h4-5,10-13,20H,6-9H2,1-3H3
InChIKeyIGESHQGUXNPINT-UHFFFAOYSA-N
XLogP3.65
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
2-[[3-[4-(Pyridin-2-yl)-1-piperazinyl]propyl]thio]benzothiazole
CID 24949693
6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
Flt3-IN-17
CID 164627080
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-benzothiazole
CID 60165418
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
CID 164609501
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164616904
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 164620447
7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 164620981
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine
CID 164624174

Frequently Asked Questions

What is the IUPAC name of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane?
The IUPAC name of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane (CID 142414097) is imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane.
What is the SMILES notation for imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane?
The canonical SMILES for imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane is [H]/N=S(\C)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1.
What is the InChIKey of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane?
The InChIKey is IGESHQGUXNPINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S2/c1-13(15-4-5-18-17(10-15)23-14(2)26-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)27(3)20/h4-5,10-13,20H,6-9H2,1-3H3.
What are the key properties of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane?
imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane has a molecular weight of 400.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane is sourced from PubChem (CID 142414097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).