1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one

C24H28F3N5O2S — CID 162619542

IUPAC1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one
SMILESCC1CC(N(C)c2nnc(-c3ccc(-c4ccn(C)c(=O)c4)cc3OC(F)(F)F)s2)CC(C)(C)N1
InChIInChI=1S/C24H28F3N5O2S/c1-14-10-17(13-23(2,3)28-14)32(5)22-30-29-21(35-22)18-7-6-15(11-19(18)34-24(25,26)27)16-8-9-31(4)20(33)12-16/h6-9,11-12,14,17,28H,10,13H2,1-5H3
InChIKeySKRFVWNFRJDAOE-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.82
Rot. Bonds5

About 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one

1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one (PubChem CID 162619542) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one
PubChem CID162619542
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC Name1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one
SMILESCC1CC(N(C)c2nnc(-c3ccc(-c4ccn(C)c(=O)c4)cc3OC(F)(F)F)s2)CC(C)(C)N1
InChIInChI=1S/C24H28F3N5O2S/c1-14-10-17(13-23(2,3)28-14)32(5)22-30-29-21(35-22)18-7-6-15(11-19(18)34-24(25,26)27)16-8-9-31(4)20(33)12-16/h6-9,11-12,14,17,28H,10,13H2,1-5H3
InChIKeySKRFVWNFRJDAOE-UHFFFAOYSA-N
XLogP4.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one (CID 162619542) is 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one is CC1CC(N(C)c2nnc(-c3ccc(-c4ccn(C)c(=O)c4)cc3OC(F)(F)F)s2)CC(C)(C)N1.
What is the InChIKey of 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one?
The InChIKey is SKRFVWNFRJDAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-14-10-17(13-23(2,3)28-14)32(5)22-30-29-21(35-22)18-7-6-15(11-19(18)34-24(25,26)27)16-8-9-31(4)20(33)12-16/h6-9,11-12,14,17,28H,10,13H2,1-5H3.
What are the key properties of 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one?
1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one has a molecular weight of 507.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[5-[methyl-(2,2,6-trimethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 162619542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).