1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea

C21H24N4O2S — CID 23609690

IUPAC1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)NC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24N4O2S/c1-2-27-18-9-5-3-7-16(18)23-20(26)22-15-11-13-25(14-12-15)21-24-17-8-4-6-10-19(17)28-21/h3-10,15H,2,11-14H2,1H3,(H2,22,23,26)
InChIKeyGIFKSSCJWFBVRK-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.49
Rot. Bonds5

About 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea (PubChem CID 23609690) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea
PubChem CID23609690
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)NC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24N4O2S/c1-2-27-18-9-5-3-7-16(18)23-20(26)22-15-11-13-25(14-12-15)21-24-17-8-4-6-10-19(17)28-21/h3-10,15H,2,11-14H2,1H3,(H2,22,23,26)
InChIKeyGIFKSSCJWFBVRK-UHFFFAOYSA-N
XLogP4.49
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea (CID 23609690) is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)NC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea?
The InChIKey is GIFKSSCJWFBVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-27-18-9-5-3-7-16(18)23-20(26)22-15-11-13-25(14-12-15)21-24-17-8-4-6-10-19(17)28-21/h3-10,15H,2,11-14H2,1H3,(H2,22,23,26).
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea?
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea has a molecular weight of 396.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 23609690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).