1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

C21H22F3N5O2S — CID 90448747

IUPAC1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(CCN2CCOCC2)n1
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)16-3-1-15(2-4-16)13-17-14-25-20(32-17)26-19(30)18-5-6-29(27-18)8-7-28-9-11-31-12-10-28/h1-6,14H,7-13H2,(H,25,26,30)
InChIKeyKEZRZRCPWYMRTJ-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.53
Rot. Bonds7

About 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 90448747) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
PubChem CID90448747
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(CCN2CCOCC2)n1
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)16-3-1-15(2-4-16)13-17-14-25-20(32-17)26-19(30)18-5-6-29(27-18)8-7-28-9-11-31-12-10-28/h1-6,14H,7-13H2,(H,25,26,30)
InChIKeyKEZRZRCPWYMRTJ-UHFFFAOYSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (CID 90448747) is 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(CCN2CCOCC2)n1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is KEZRZRCPWYMRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c22-21(23,24)16-3-1-15(2-4-16)13-17-14-25-20(32-17)26-19(30)18-5-6-29(27-18)8-7-28-9-11-31-12-10-28/h1-6,14H,7-13H2,(H,25,26,30).
What are the key properties of 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90448747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).