N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H16FN5OS — CID 135347435

IUPACN-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ccc(Nc3ncccc3-c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C21H16FN5OS/c1-13(28)24-21-27-26-20(29-21)15-6-10-17(11-7-15)25-19-18(3-2-12-23-19)14-4-8-16(22)9-5-14/h2-12H,1H3,(H,23,25)(H,24,27,28)
InChIKeyICYCSGSTIFITCY-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.11
Rot. Bonds5

About N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 135347435) has the molecular formula C21H16FN5OS and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID135347435
Molecular FormulaC21H16FN5OS
Molecular Weight405.46 g/mol
Exact Mass405.11
IUPAC NameN-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ccc(Nc3ncccc3-c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C21H16FN5OS/c1-13(28)24-21-27-26-20(29-21)15-6-10-17(11-7-15)25-19-18(3-2-12-23-19)14-4-8-16(22)9-5-14/h2-12H,1H3,(H,23,25)(H,24,27,28)
InChIKeyICYCSGSTIFITCY-UHFFFAOYSA-N
XLogP5.11
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 135347435) is N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(-c2ccc(Nc3ncccc3-c3ccc(F)cc3)cc2)s1.
What is the InChIKey of N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ICYCSGSTIFITCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5OS/c1-13(28)24-21-27-26-20(29-21)15-6-10-17(11-7-15)25-19-18(3-2-12-23-19)14-4-8-16(22)9-5-14/h2-12H,1H3,(H,23,25)(H,24,27,28).
What are the key properties of N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[3-(4-fluorophenyl)-2-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 135347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).