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

C25H19BrN4O4S — CID 98166009

IUPACN-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(Br)cc1
InChIInChI=1S/C25H19BrN4O4S/c26-18-9-6-16(7-10-18)22(31)27-19(12-15-4-2-1-3-5-15)23(32)28-25-30-29-24(35-25)17-8-11-20-21(13-17)34-14-33-20/h1-11,13,19H,12,14H2,(H,27,31)(H,28,30,32)/t19-/m0/s1
InChIKeyZKLNFCSYJVAIIS-IBGZPJMESA-N
MW551.42 g/mol
LogP4.68
Rot. Bonds7

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

N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide (PubChem CID 98166009) has the molecular formula C25H19BrN4O4S and a molecular weight of 551.42 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
PubChem CID98166009
Molecular FormulaC25H19BrN4O4S
Molecular Weight551.42 g/mol
Exact Mass550.03
IUPAC NameN-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(Br)cc1
InChIInChI=1S/C25H19BrN4O4S/c26-18-9-6-16(7-10-18)22(31)27-19(12-15-4-2-1-3-5-15)23(32)28-25-30-29-24(35-25)17-8-11-20-21(13-17)34-14-33-20/h1-11,13,19H,12,14H2,(H,27,31)(H,28,30,32)/t19-/m0/s1
InChIKeyZKLNFCSYJVAIIS-IBGZPJMESA-N
XLogP4.68
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide
CID 98430875
4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4213071
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 5187647
4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98346972
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
CID 42662194
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
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide
CID 42663244
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3916597

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide?
The IUPAC name of 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) is N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(Br)cc1.
What is the InChIKey of N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide?
The InChIKey is ZKLNFCSYJVAIIS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19BrN4O4S/c26-18-9-6-16(7-10-18)22(31)27-19(12-15-4-2-1-3-5-15)23(32)28-25-30-29-24(35-25)17-8-11-20-21(13-17)34-14-33-20/h1-11,13,19H,12,14H2,(H,27,31)(H,28,30,32)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide?
N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide has a molecular weight of 551.42 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide is sourced from PubChem (CID 98166009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).