4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C21H22F3N5S2 — CID 32927153

IUPAC4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nnc(N4CCCCC4)n3C3CC3)cs2)cc1
InChIInChI=1S/C21H22F3N5S2/c22-21(23,24)15-6-4-14(5-7-15)18-25-16(12-30-18)13-31-20-27-26-19(29(20)17-8-9-17)28-10-2-1-3-11-28/h4-7,12,17H,1-3,8-11,13H2
InChIKeyPJHBTYVPDHKOKZ-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.04
Rot. Bonds6

About 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 32927153) has the molecular formula C21H22F3N5S2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID32927153
Molecular FormulaC21H22F3N5S2
Molecular Weight465.57 g/mol
Exact Mass465.13
IUPAC Name4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nnc(N4CCCCC4)n3C3CC3)cs2)cc1
InChIInChI=1S/C21H22F3N5S2/c22-21(23,24)15-6-4-14(5-7-15)18-25-16(12-30-18)13-31-20-27-26-19(29(20)17-8-9-17)28-10-2-1-3-11-28/h4-7,12,17H,1-3,8-11,13H2
InChIKeyPJHBTYVPDHKOKZ-UHFFFAOYSA-N
XLogP6.04
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46694323
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 8723527
4-cyclopropyl-5-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 38669093
(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99704502
1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 42160705
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19726756
5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613682
2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 8723529
4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 24629085
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 16619974

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 32927153) is 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1ccc(-c2nc(CSc3nnc(N4CCCCC4)n3C3CC3)cs2)cc1.
What is the InChIKey of 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is PJHBTYVPDHKOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5S2/c22-21(23,24)15-6-4-14(5-7-15)18-25-16(12-30-18)13-31-20-27-26-19(29(20)17-8-9-17)28-10-2-1-3-11-28/h4-7,12,17H,1-3,8-11,13H2.
What are the key properties of 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 465.57 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 32927153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).