methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium

C19H22F3N6O3S+ — CID 162582241

IUPACmethyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium
SMILESC[N+](=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C19H22F3N6O3S/c1-25(30)13-2-3-15(26-8-10-31-11-9-26)14(12-13)16(29)27-4-6-28(7-5-27)18-24-23-17(32-18)19(20,21)22/h2-3,12H,4-11H2,1H3/q+1
InChIKeyMHOXFEZRWNARAL-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.40
Rot. Bonds4

About methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium

methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium (PubChem CID 162582241) has the molecular formula C19H22F3N6O3S+ and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium.

Molecular Properties

Compound Namemethyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium
PubChem CID162582241
Molecular FormulaC19H22F3N6O3S+
Molecular Weight471.49 g/mol
Exact Mass471.14
IUPAC Namemethyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium
SMILESC[N+](=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C19H22F3N6O3S/c1-25(30)13-2-3-15(26-8-10-31-11-9-26)14(12-13)16(29)27-4-6-28(7-5-27)18-24-23-17(32-18)19(20,21)22/h2-3,12H,4-11H2,1H3/q+1
InChIKeyMHOXFEZRWNARAL-UHFFFAOYSA-N
XLogP2.40
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium?
The IUPAC name of methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium (CID 162582241) is methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium.
What is the SMILES notation for methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium?
The canonical SMILES for methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium is C[N+](=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1.
What is the InChIKey of methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium?
The InChIKey is MHOXFEZRWNARAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N6O3S/c1-25(30)13-2-3-15(26-8-10-31-11-9-26)14(12-13)16(29)27-4-6-28(7-5-27)18-24-23-17(32-18)19(20,21)22/h2-3,12H,4-11H2,1H3/q+1.
What are the key properties of methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium?
methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium has a molecular weight of 471.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium is sourced from PubChem (CID 162582241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).