N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide

C21H16N6O2S — CID 155927535

IUPACN-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2nccc(Nc3nnc(-c4ccccc4)s3)n2)cc1
InChIInChI=1S/C21H16N6O2S/c1-2-18(28)23-15-8-10-16(11-9-15)29-20-22-13-12-17(24-20)25-21-27-26-19(30-21)14-6-4-3-5-7-14/h2-13H,1H2,(H,23,28)(H,22,24,25,27)
InChIKeyBZASYZXJRFCSHM-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.66
Rot. Bonds7

About N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide

N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide (PubChem CID 155927535) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
PubChem CID155927535
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC NameN-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2nccc(Nc3nnc(-c4ccccc4)s3)n2)cc1
InChIInChI=1S/C21H16N6O2S/c1-2-18(28)23-15-8-10-16(11-9-15)29-20-22-13-12-17(24-20)25-21-27-26-19(30-21)14-6-4-3-5-7-14/h2-13H,1H2,(H,23,28)(H,22,24,25,27)
InChIKeyBZASYZXJRFCSHM-UHFFFAOYSA-N
XLogP4.66
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide (CID 155927535) is N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2nccc(Nc3nnc(-c4ccccc4)s3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The InChIKey is BZASYZXJRFCSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-2-18(28)23-15-8-10-16(11-9-15)29-20-22-13-12-17(24-20)25-21-27-26-19(30-21)14-6-4-3-5-7-14/h2-13H,1H2,(H,23,28)(H,22,24,25,27).
What are the key properties of N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide has a molecular weight of 416.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 155927535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).