1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride

C26H28ClF3N8O3S — CID 67288822

About 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride

1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride (PubChem CID 67288822) has the molecular formula C26H28ClF3N8O3S and a molecular weight of 625.08 g/mol. Its IUPAC name is 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride
• PubChem CID: 67288822
• Molecular Formula: C26H28ClF3N8O3S
• Molecular Weight: 625.08 g/mol
• Exact Mass: 624.16
• IUPAC Name: 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNC3CCCCC3)s2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1.Cl
• InChI: InChI=1S/C26H27F3N8O3S.ClH/c1-2-31-24(38)34-20-9-17(18(12-33-20)14-8-15(11-30-10-14)22-36-37-25(39)40-22)23-35-21(26(27,28)29)19(41-23)13-32-16-6-4-3-5-7-16;/h8-12,16,32H,2-7,13H2,1H3,(H,37,39)(H2,31,33,34,38);1H
• InChIKey: HRQUZMCGVNVQBX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 150.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride?

The IUPAC name of 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride (CID 67288822) is 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride.

What is the SMILES notation for 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride?

The canonical SMILES for 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNC3CCCCC3)s2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1.Cl.

What is the InChIKey of 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride?

The InChIKey is HRQUZMCGVNVQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3S.ClH/c1-2-31-24(38)34-20-9-17(18(12-33-20)14-8-15(11-30-10-14)22-36-37-25(39)40-22)23-35-21(26(27,28)29)19(41-23)13-32-16-6-4-3-5-7-16;/h8-12,16,32H,2-7,13H2,1H3,(H,37,39)(H2,31,33,34,38);1H.

What are the key properties of 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride?

1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride has a molecular weight of 625.08 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride is sourced from PubChem (CID 67288822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).