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

C17H21F3N4OS — CID 166603782

IUPAC1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea
SMILESCN(C)C(=O)N(C)C1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1
InChIInChI=1S/C17H21F3N4OS/c1-22(2)16(25)23(3)11-7-9-24(10-8-11)15-21-14-12(17(18,19)20)5-4-6-13(14)26-15/h4-6,11H,7-10H2,1-3H3
InChIKeyDCQZZCRDRKAPLP-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.90
Rot. Bonds2

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

1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea (PubChem CID 166603782) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea
PubChem CID166603782
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea
SMILESCN(C)C(=O)N(C)C1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1
InChIInChI=1S/C17H21F3N4OS/c1-22(2)16(25)23(3)11-7-9-24(10-8-11)15-21-14-12(17(18,19)20)5-4-6-13(14)26-15/h4-6,11H,7-10H2,1-3H3
InChIKeyDCQZZCRDRKAPLP-UHFFFAOYSA-N
XLogP3.90
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603719
1-(4-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 90609454
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90609540
N-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylcyclopropanecarboxamide
CID 171328849
1,1,3-trimethyl-3-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 166603326
N-cyclopentyl-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
CID 71786153
N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
CID 71786180
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 121028824
1,1,3-trimethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 166603331
2-methyl-N-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-3-yl]pyrazole-3-carboxamide
CID 172892664
1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603345
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609574

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea?
The IUPAC name of 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea (CID 166603782) is 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea?
The canonical SMILES for 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea is CN(C)C(=O)N(C)C1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1.
What is the InChIKey of 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea?
The InChIKey is DCQZZCRDRKAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-22(2)16(25)23(3)11-7-9-24(10-8-11)15-21-14-12(17(18,19)20)5-4-6-13(14)26-15/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea?
1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea has a molecular weight of 386.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea is sourced from PubChem (CID 166603782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).