1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea

C21H22N6O2S — CID 118721843

IUPAC1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1
InChIInChI=1S/C21H22N6O2S/c1-3-27-12-16(24-13-27)6-7-23-20(28)26-21-25-18-5-4-14(9-19(18)30-21)15-8-17(29-2)11-22-10-15/h4-5,8-13H,3,6-7H2,1-2H3,(H2,23,25,26,28)
InChIKeyLCMHSLJJLJYDPS-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.95
Rot. Bonds7

About 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea

1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 118721843) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
PubChem CID118721843
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1
InChIInChI=1S/C21H22N6O2S/c1-3-27-12-16(24-13-27)6-7-23-20(28)26-21-25-18-5-4-14(9-19(18)30-21)15-8-17(29-2)11-22-10-15/h4-5,8-13H,3,6-7H2,1-2H3,(H2,23,25,26,28)
InChIKeyLCMHSLJJLJYDPS-UHFFFAOYSA-N
XLogP3.95
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (CID 118721843) is 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is CCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1.
What is the InChIKey of 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is LCMHSLJJLJYDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-3-27-12-16(24-13-27)6-7-23-20(28)26-21-25-18-5-4-14(9-19(18)30-21)15-8-17(29-2)11-22-10-15/h4-5,8-13H,3,6-7H2,1-2H3,(H2,23,25,26,28).
What are the key properties of 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 422.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylimidazol-4-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118721843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).