1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C20H17F3N6S — CID 67089298

IUPAC1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESNC(CNc1nnc(-c2ccc3ncncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N6S/c21-20(22,23)15-4-1-12(2-5-15)7-16(24)10-26-19-29-28-18(30-19)13-3-6-17-14(8-13)9-25-11-27-17/h1-6,8-9,11,16H,7,10,24H2,(H,26,29)
InChIKeyQZSFKXQCRONTKT-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.15
Rot. Bonds6

About 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 67089298) has the molecular formula C20H17F3N6S and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID67089298
Molecular FormulaC20H17F3N6S
Molecular Weight430.46 g/mol
Exact Mass430.12
IUPAC Name1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESNC(CNc1nnc(-c2ccc3ncncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N6S/c21-20(22,23)15-4-1-12(2-5-15)7-16(24)10-26-19-29-28-18(30-19)13-3-6-17-14(8-13)9-25-11-27-17/h1-6,8-9,11,16H,7,10,24H2,(H,26,29)
InChIKeyQZSFKXQCRONTKT-UHFFFAOYSA-N
XLogP4.15
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 67089298) is 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is NC(CNc1nnc(-c2ccc3ncncc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is QZSFKXQCRONTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6S/c21-20(22,23)15-4-1-12(2-5-15)7-16(24)10-26-19-29-28-18(30-19)13-3-6-17-14(8-13)9-25-11-27-17/h1-6,8-9,11,16H,7,10,24H2,(H,26,29).
What are the key properties of 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 430.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 67089298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).