ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate

C20H23N5O2S — CID 24803563

IUPACethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2nc(-c3ccc(N4CCN(C)CC4)nc3)sc2c1
InChIInChI=1S/C20H23N5O2S/c1-3-27-20(26)22-15-5-6-16-17(12-15)28-19(23-16)14-4-7-18(21-13-14)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,26)
InChIKeyASKSYTGGEXUEBB-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.68
Rot. Bonds4

About ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate

ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate (PubChem CID 24803563) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate
PubChem CID24803563
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Nameethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2nc(-c3ccc(N4CCN(C)CC4)nc3)sc2c1
InChIInChI=1S/C20H23N5O2S/c1-3-27-20(26)22-15-5-6-16-17(12-15)28-19(23-16)14-4-7-18(21-13-14)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,26)
InChIKeyASKSYTGGEXUEBB-UHFFFAOYSA-N
XLogP3.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate?
The IUPAC name of ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate (CID 24803563) is ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate?
The canonical SMILES for ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate is CCOC(=O)Nc1ccc2nc(-c3ccc(N4CCN(C)CC4)nc3)sc2c1.
What is the InChIKey of ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate?
The InChIKey is ASKSYTGGEXUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-27-20(26)22-15-5-6-16-17(12-15)28-19(23-16)14-4-7-18(21-13-14)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,26).
What are the key properties of ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate?
ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate has a molecular weight of 397.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate is sourced from PubChem (CID 24803563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).