N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide

C20H21F3N4O4S — CID 91351817

IUPACN-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)N(c1nc(N2CCOCC2)sc1C#N)C(O)(O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C20H21F3N4O4S/c1-3-16(28)27(17-15(11-24)32-18(25-17)26-7-9-31-10-8-26)20(29,30)14-6-4-5-13(12(14)2)19(21,22)23/h4-6,29-30H,3,7-10H2,1-2H3
InChIKeyKVECXQSDWIXDTD-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.72
Rot. Bonds5

About N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide

N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 91351817) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID91351817
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC NameN-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)N(c1nc(N2CCOCC2)sc1C#N)C(O)(O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C20H21F3N4O4S/c1-3-16(28)27(17-15(11-24)32-18(25-17)26-7-9-31-10-8-26)20(29,30)14-6-4-5-13(12(14)2)19(21,22)23/h4-6,29-30H,3,7-10H2,1-2H3
InChIKeyKVECXQSDWIXDTD-UHFFFAOYSA-N
XLogP2.72
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide (CID 91351817) is N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide is CCC(=O)N(c1nc(N2CCOCC2)sc1C#N)C(O)(O)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is KVECXQSDWIXDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c1-3-16(28)27(17-15(11-24)32-18(25-17)26-7-9-31-10-8-26)20(29,30)14-6-4-5-13(12(14)2)19(21,22)23/h4-6,29-30H,3,7-10H2,1-2H3.
What are the key properties of N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide?
N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 470.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[dihydroxy-[2-methyl-3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 91351817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).