N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide

C26H19F3N4O4S — CID 42763238

IUPACN-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H19F3N4O4S/c27-26(28,29)18-9-6-16(7-10-18)22(34)30-19(12-15-4-2-1-3-5-15)23(35)31-25-33-32-24(38-25)17-8-11-20-21(13-17)37-14-36-20/h1-11,13,19H,12,14H2,(H,30,34)(H,31,33,35)
InChIKeyQWZJXTXMHVRFBS-UHFFFAOYSA-N
MW540.52 g/mol
LogP4.93
Rot. Bonds7

About N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 42763238) has the molecular formula C26H19F3N4O4S and a molecular weight of 540.52 g/mol. Its IUPAC name is N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID42763238
Molecular FormulaC26H19F3N4O4S
Molecular Weight540.52 g/mol
Exact Mass540.11
IUPAC NameN-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H19F3N4O4S/c27-26(28,29)18-9-6-16(7-10-18)22(34)30-19(12-15-4-2-1-3-5-15)23(35)31-25-33-32-24(38-25)17-8-11-20-21(13-17)37-14-36-20/h1-11,13,19H,12,14H2,(H,30,34)(H,31,33,35)
InChIKeyQWZJXTXMHVRFBS-UHFFFAOYSA-N
XLogP4.93
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
CID 98166009
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 98377685
(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide
CID 98430875
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93100143
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 3631774
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4647647
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 42663243
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide
CID 42663244
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3916597
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
CID 42662236

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (CID 42763238) is N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is QWZJXTXMHVRFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O4S/c27-26(28,29)18-9-6-16(7-10-18)22(34)30-19(12-15-4-2-1-3-5-15)23(35)31-25-33-32-24(38-25)17-8-11-20-21(13-17)37-14-36-20/h1-11,13,19H,12,14H2,(H,30,34)(H,31,33,35).
What are the key properties of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 540.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42763238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).