7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol

C23H29F3N4O2S — CID 170209526

IUPAC7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol
SMILESCc1nc2c(s1)N(C)C(O)C=C2N1C[C@@H](C)C(N(C)c2ccc(OC(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C23H29F3N4O2S/c1-13-12-30(19-11-20(31)29(5)22-21(19)27-15(3)33-22)14(2)10-18(13)28(4)16-6-8-17(9-7-16)32-23(24,25)26/h6-9,11,13-14,18,20,31H,10,12H2,1-5H3/t13-,14+,18?,20?/m1/s1
InChIKeyUUGKIRCIKOYZOI-OJPXZBMZSA-N
MW482.57 g/mol
LogP4.69
Rot. Bonds4

About 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol

7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol (PubChem CID 170209526) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol.

Molecular Properties

Compound Name7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol
PubChem CID170209526
Molecular FormulaC23H29F3N4O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Name7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol
SMILESCc1nc2c(s1)N(C)C(O)C=C2N1C[C@@H](C)C(N(C)c2ccc(OC(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C23H29F3N4O2S/c1-13-12-30(19-11-20(31)29(5)22-21(19)27-15(3)33-22)14(2)10-18(13)28(4)16-6-8-17(9-7-16)32-23(24,25)26/h6-9,11,13-14,18,20,31H,10,12H2,1-5H3/t13-,14+,18?,20?/m1/s1
InChIKeyUUGKIRCIKOYZOI-OJPXZBMZSA-N
XLogP4.69
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol?
The IUPAC name of 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol (CID 170209526) is 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol.
What is the SMILES notation for 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol?
The canonical SMILES for 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol is Cc1nc2c(s1)N(C)C(O)C=C2N1C[C@@H](C)C(N(C)c2ccc(OC(F)(F)F)cc2)C[C@@H]1C.
What is the InChIKey of 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol?
The InChIKey is UUGKIRCIKOYZOI-OJPXZBMZSA-N. The full InChI is InChI=1S/C23H29F3N4O2S/c1-13-12-30(19-11-20(31)29(5)22-21(19)27-15(3)33-22)14(2)10-18(13)28(4)16-6-8-17(9-7-16)32-23(24,25)26/h6-9,11,13-14,18,20,31H,10,12H2,1-5H3/t13-,14+,18?,20?/m1/s1.
What are the key properties of 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol?
7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol has a molecular weight of 482.57 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-2,5-dimethyl-4-[N-methyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-2,4-dimethyl-5H-[1,3]thiazolo[5,4-b]pyridin-5-ol is sourced from PubChem (CID 170209526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).