3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide

C14H9F3N6O2S — CID 118385774

IUPAC3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)Nc2nnc(-c3cncnc3)s2)ccc1OC(F)(F)F
InChIInChI=1S/C14H9F3N6O2S/c15-14(16,17)25-10-2-1-7(3-9(10)18)11(24)21-13-23-22-12(26-13)8-4-19-6-20-5-8/h1-6H,18H2,(H,21,23,24)
InChIKeyHPKQOSPNYQILHP-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.73
Rot. Bonds4

About 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide

3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 118385774) has the molecular formula C14H9F3N6O2S and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
PubChem CID118385774
Molecular FormulaC14H9F3N6O2S
Molecular Weight382.33 g/mol
Exact Mass382.05
IUPAC Name3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)Nc2nnc(-c3cncnc3)s2)ccc1OC(F)(F)F
InChIInChI=1S/C14H9F3N6O2S/c15-14(16,17)25-10-2-1-7(3-9(10)18)11(24)21-13-23-22-12(26-13)8-4-19-6-20-5-8/h1-6H,18H2,(H,21,23,24)
InChIKeyHPKQOSPNYQILHP-UHFFFAOYSA-N
XLogP2.73
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118385340
3-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
N-[3-amino-4-(trifluoromethoxy)phenyl]-6-phenylpyridine-3-carboxamide
CID 90459921
3-amino-4-methoxy-N-pyrimidin-5-ylbenzamide
CID 107587350
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide
CID 116629037
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
3-amino-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
CID 90459684
3-amino-N-(1-cyclopropylethyl)-4-(trifluoromethoxy)benzamide
CID 116628580
3,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16813790

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide (CID 118385774) is 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide is Nc1cc(C(=O)Nc2nnc(-c3cncnc3)s2)ccc1OC(F)(F)F.
What is the InChIKey of 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is HPKQOSPNYQILHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N6O2S/c15-14(16,17)25-10-2-1-7(3-9(10)18)11(24)21-13-23-22-12(26-13)8-4-19-6-20-5-8/h1-6H,18H2,(H,21,23,24).
What are the key properties of 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 382.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118385774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).