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

C22H30N6OS2 — CID 142413936

IUPACmethyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane
SMILESCc1nc2cc(C(C)N3CCN(c4ncc(S(C)(=O)=NC(C)C)cn4)CC3)ccc2s1
InChIInChI=1S/C22H30N6OS2/c1-15(2)26-31(5,29)19-13-23-22(24-14-19)28-10-8-27(9-11-28)16(3)18-6-7-21-20(12-18)25-17(4)30-21/h6-7,12-16H,8-11H2,1-5H3
InChIKeyMGIILJHVBLEILM-UHFFFAOYSA-N
MW458.66 g/mol
LogP4.14
Rot. Bonds5

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

methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane (PubChem CID 142413936) has the molecular formula C22H30N6OS2 and a molecular weight of 458.66 g/mol. Its IUPAC name is methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane.

Molecular Properties

Compound Namemethyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane
PubChem CID142413936
Molecular FormulaC22H30N6OS2
Molecular Weight458.66 g/mol
Exact Mass458.19
IUPAC Namemethyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane
SMILESCc1nc2cc(C(C)N3CCN(c4ncc(S(C)(=O)=NC(C)C)cn4)CC3)ccc2s1
InChIInChI=1S/C22H30N6OS2/c1-15(2)26-31(5,29)19-13-23-22(24-14-19)28-10-8-27(9-11-28)16(3)18-6-7-21-20(12-18)25-17(4)30-21/h6-7,12-16H,8-11H2,1-5H3
InChIKeyMGIILJHVBLEILM-UHFFFAOYSA-N
XLogP4.14
TPSA74.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 54.14
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]-oxo-propan-2-ylimino-λ6-sulfane?
The IUPAC name of methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane (CID 142413936) is methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-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]-oxo-propan-2-ylimino-λ6-sulfane?
The canonical SMILES for methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane is Cc1nc2cc(C(C)N3CCN(c4ncc(S(C)(=O)=NC(C)C)cn4)CC3)ccc2s1.
What is the InChIKey of methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane?
The InChIKey is MGIILJHVBLEILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS2/c1-15(2)26-31(5,29)19-13-23-22(24-14-19)28-10-8-27(9-11-28)16(3)18-6-7-21-20(12-18)25-17(4)30-21/h6-7,12-16H,8-11H2,1-5H3.
What are the key properties of methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane?
methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane has a molecular weight of 458.66 g/mol, XLogP of 4.14, 5 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]-oxo-propan-2-ylimino-λ6-sulfane is sourced from PubChem (CID 142413936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).