N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide

C25H21FN4O2S — CID 42663211

IUPACN-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H21FN4O2S/c1-16-7-5-6-10-20(16)22(31)27-21(15-17-8-3-2-4-9-17)23(32)28-25-30-29-24(33-25)18-11-13-19(26)14-12-18/h2-14,21H,15H2,1H3,(H,27,31)(H,28,30,32)
InChIKeyVZWKXKUEYVXCTP-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.63
Rot. Bonds7

About N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide

N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide (PubChem CID 42663211) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
PubChem CID42663211
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC NameN-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H21FN4O2S/c1-16-7-5-6-10-20(16)22(31)27-21(15-17-8-3-2-4-9-17)23(32)28-25-30-29-24(33-25)18-11-13-19(26)14-12-18/h2-14,21H,15H2,1H3,(H,27,31)(H,28,30,32)
InChIKeyVZWKXKUEYVXCTP-UHFFFAOYSA-N
XLogP4.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 93101440
2-methoxy-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 5012736
4-ethyl-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663222
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
4-butoxy-N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93101472
ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 3473531
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 3658758
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 3256290
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide (CID 42663211) is N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide?
The InChIKey is VZWKXKUEYVXCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-16-7-5-6-10-20(16)22(31)27-21(15-17-8-3-2-4-9-17)23(32)28-25-30-29-24(33-25)18-11-13-19(26)14-12-18/h2-14,21H,15H2,1H3,(H,27,31)(H,28,30,32).
What are the key properties of N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide?
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide has a molecular weight of 460.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 42663211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).