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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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).