2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine

C19H16ClF2N3OS — CID 133457470

IUPAC2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
SMILESFc1ccc(Cc2nnc(N3CCOC(c4ccc(F)c(Cl)c4)C3)s2)cc1
InChIInChI=1S/C19H16ClF2N3OS/c20-15-10-13(3-6-16(15)22)17-11-25(7-8-26-17)19-24-23-18(27-19)9-12-1-4-14(21)5-2-12/h1-6,10,17H,7-9,11H2
InChIKeyZVBDIRDMLPNKDH-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.64
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine

2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 133457470) has the molecular formula C19H16ClF2N3OS and a molecular weight of 407.87 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID133457470
Molecular FormulaC19H16ClF2N3OS
Molecular Weight407.87 g/mol
Exact Mass407.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
SMILESFc1ccc(Cc2nnc(N3CCOC(c4ccc(F)c(Cl)c4)C3)s2)cc1
InChIInChI=1S/C19H16ClF2N3OS/c20-15-10-13(3-6-16(15)22)17-11-25(7-8-26-17)19-24-23-18(27-19)9-12-1-4-14(21)5-2-12/h1-6,10,17H,7-9,11H2
InChIKeyZVBDIRDMLPNKDH-UHFFFAOYSA-N
XLogP4.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine (CID 133457470) is 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine is Fc1ccc(Cc2nnc(N3CCOC(c4ccc(F)c(Cl)c4)C3)s2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is ZVBDIRDMLPNKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3OS/c20-15-10-13(3-6-16(15)22)17-11-25(7-8-26-17)19-24-23-18(27-19)9-12-1-4-14(21)5-2-12/h1-6,10,17H,7-9,11H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine?
2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 407.87 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 133457470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).