1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea

C28H30F3N7OS — CID 10303397

IUPAC1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea
SMILESCc1nnc(NC(=O)N(Cc2ccccc2)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)s1
InChIInChI=1S/C28H30F3N7OS/c1-18-24(33-25(32-18)21-8-10-22(11-9-21)28(29,30)31)17-37-14-12-23(13-15-37)38(16-20-6-4-3-5-7-20)27(39)34-26-36-35-19(2)40-26/h3-11,23H,12-17H2,1-2H3,(H,32,33)(H,34,36,39)
InChIKeyABZMOWHTQHHIMD-UHFFFAOYSA-N
MW569.66 g/mol
LogP6.26
Rot. Bonds7

About 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea

1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea (PubChem CID 10303397) has the molecular formula C28H30F3N7OS and a molecular weight of 569.66 g/mol. Its IUPAC name is 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea
PubChem CID10303397
Molecular FormulaC28H30F3N7OS
Molecular Weight569.66 g/mol
Exact Mass569.22
IUPAC Name1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea
SMILESCc1nnc(NC(=O)N(Cc2ccccc2)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)s1
InChIInChI=1S/C28H30F3N7OS/c1-18-24(33-25(32-18)21-8-10-22(11-9-21)28(29,30)31)17-37-14-12-23(13-15-37)38(16-20-6-4-3-5-7-20)27(39)34-26-36-35-19(2)40-26/h3-11,23H,12-17H2,1-2H3,(H,32,33)(H,34,36,39)
InChIKeyABZMOWHTQHHIMD-UHFFFAOYSA-N
XLogP6.26
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea (CID 10303397) is 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea is Cc1nnc(NC(=O)N(Cc2ccccc2)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)s1.
What is the InChIKey of 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea?
The InChIKey is ABZMOWHTQHHIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7OS/c1-18-24(33-25(32-18)21-8-10-22(11-9-21)28(29,30)31)17-37-14-12-23(13-15-37)38(16-20-6-4-3-5-7-20)27(39)34-26-36-35-19(2)40-26/h3-11,23H,12-17H2,1-2H3,(H,32,33)(H,34,36,39).
What are the key properties of 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea?
1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea has a molecular weight of 569.66 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 10303397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).