1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C21H22N8O3S2 — CID 118280568

IUPAC1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)NC)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C21H22N8O3S2/c1-4-23-20(30)28-21-27-17-8-13(14-10-25-19(26-11-14)29-34(31,32)22-3)7-15(18(17)33-21)16-6-5-12(2)9-24-16/h5-11,22H,4H2,1-3H3,(H,25,26,29)(H2,23,27,28,30)
InChIKeyIDXFDARFSUSTLY-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.14
Rot. Bonds7

About 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118280568) has the molecular formula C21H22N8O3S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID118280568
Molecular FormulaC21H22N8O3S2
Molecular Weight498.59 g/mol
Exact Mass498.13
IUPAC Name1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)NC)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C21H22N8O3S2/c1-4-23-20(30)28-21-27-17-8-13(14-10-25-19(26-11-14)29-34(31,32)22-3)7-15(18(17)33-21)16-6-5-12(2)9-24-16/h5-11,22H,4H2,1-3H3,(H,25,26,29)(H2,23,27,28,30)
InChIKeyIDXFDARFSUSTLY-UHFFFAOYSA-N
XLogP3.14
TPSA150.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 118280568) is 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)NC)nc3)cc(-c3ccc(C)cn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is IDXFDARFSUSTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S2/c1-4-23-20(30)28-21-27-17-8-13(14-10-25-19(26-11-14)29-34(31,32)22-3)7-15(18(17)33-21)16-6-5-12(2)9-24-16/h5-11,22H,4H2,1-3H3,(H,25,26,29)(H2,23,27,28,30).
What are the key properties of 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 498.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118280568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).