(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide

C22H20F6N6O2S — CID 59013881

IUPAC(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2nsnc2OCc2ccncc2)CCN1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N6O2S/c1-13-11-33(18-19(32-37-31-18)36-12-14-2-4-29-5-3-14)6-7-34(13)20(35)30-17-9-15(21(23,24)25)8-16(10-17)22(26,27)28/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,30,35)/t13-/m0/s1
InChIKeyOVLSWRVSOZHGSG-ZDUSSCGKSA-N
MW546.50 g/mol
LogP5.29
Rot. Bonds5

About (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide (PubChem CID 59013881) has the molecular formula C22H20F6N6O2S and a molecular weight of 546.50 g/mol. Its IUPAC name is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide
PubChem CID59013881
Molecular FormulaC22H20F6N6O2S
Molecular Weight546.50 g/mol
Exact Mass546.13
IUPAC Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2nsnc2OCc2ccncc2)CCN1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N6O2S/c1-13-11-33(18-19(32-37-31-18)36-12-14-2-4-29-5-3-14)6-7-34(13)20(35)30-17-9-15(21(23,24)25)8-16(10-17)22(26,27)28/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,30,35)/t13-/m0/s1
InChIKeyOVLSWRVSOZHGSG-ZDUSSCGKSA-N
XLogP5.29
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperidine-4-carboxamide
CID 59013751
4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10371177
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(pyridin-4-ylmethoxy)pyrazin-2-yl]piperazine-1-carboxamide
CID 11756624
4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87381273
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013787
4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
CID 69493078
(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
CID 160959250
(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-N-(3-trimethylsilylphenyl)piperazine-1-carboxamide
CID 51349069
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013796
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-pyridin-4-ylpyrazin-2-yl)piperazine-1-carboxamide
CID 88901819

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide (CID 59013881) is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide is C[C@H]1CN(c2nsnc2OCc2ccncc2)CCN1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide?
The InChIKey is OVLSWRVSOZHGSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F6N6O2S/c1-13-11-33(18-19(32-37-31-18)36-12-14-2-4-29-5-3-14)6-7-34(13)20(35)30-17-9-15(21(23,24)25)8-16(10-17)22(26,27)28/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,30,35)/t13-/m0/s1.
What are the key properties of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide?
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide has a molecular weight of 546.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 59013881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).