1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H21F3N4OS — CID 121109364

IUPAC1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCN(c2nc3ccccc3s2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)15-4-3-5-16(12-15)26-19(29)25-13-14-8-10-28(11-9-14)20-27-17-6-1-2-7-18(17)30-20/h1-7,12,14H,8-11,13H2,(H2,25,26,29)
InChIKeyRLWVUONWTFSRBK-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.35
Rot. Bonds4

About 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121109364) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121109364
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCN(c2nc3ccccc3s2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)15-4-3-5-16(12-15)26-19(29)25-13-14-8-10-28(11-9-14)20-27-17-6-1-2-7-18(17)30-20/h1-7,12,14H,8-11,13H2,(H2,25,26,29)
InChIKeyRLWVUONWTFSRBK-UHFFFAOYSA-N
XLogP5.35
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71786624
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 121107925
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121108415
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-chlorobenzamide
CID 121109215
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide
CID 121107917
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(4-ethoxyphenyl)oxamide
CID 73167610

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 121109364) is 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC1CCN(c2nc3ccccc3s2)CC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RLWVUONWTFSRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c22-21(23,24)15-4-3-5-16(12-15)26-19(29)25-13-14-8-10-28(11-9-14)20-27-17-6-1-2-7-18(17)30-20/h1-7,12,14H,8-11,13H2,(H2,25,26,29).
What are the key properties of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 434.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121109364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).