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

C28H27BrN4O2S — CID 42662194

IUPACN-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C28H27BrN4O2S/c1-2-3-7-19-10-12-21(13-11-19)25(34)30-24(18-20-8-5-4-6-9-20)26(35)31-28-33-32-27(36-28)22-14-16-23(29)17-15-22/h4-6,8-17,24H,2-3,7,18H2,1H3,(H,30,34)(H,31,33,35)
InChIKeyMKVAIRFXMQPBBN-UHFFFAOYSA-N
MW563.52 g/mol
LogP6.29
Rot. Bonds10

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

N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide (PubChem CID 42662194) has the molecular formula C28H27BrN4O2S and a molecular weight of 563.52 g/mol. Its IUPAC name is N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide.

Molecular Properties

Compound NameN-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
PubChem CID42662194
Molecular FormulaC28H27BrN4O2S
Molecular Weight563.52 g/mol
Exact Mass562.10
IUPAC NameN-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C28H27BrN4O2S/c1-2-3-7-19-10-12-21(13-11-19)25(34)30-24(18-20-8-5-4-6-9-20)26(35)31-28-33-32-27(36-28)22-14-16-23(29)17-15-22/h4-6,8-17,24H,2-3,7,18H2,1H3,(H,30,34)(H,31,33,35)
InChIKeyMKVAIRFXMQPBBN-UHFFFAOYSA-N
XLogP6.29
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
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-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide
CID 98396617
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 5187647
4-ethyl-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663222
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-[(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
4-butoxy-N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93101472
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide
CID 4213169
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide
CID 98423394
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-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide?
The IUPAC name of N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide (CID 42662194) is N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide.
What is the SMILES notation for N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide?
The canonical SMILES for N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide is CCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide?
The InChIKey is MKVAIRFXMQPBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O2S/c1-2-3-7-19-10-12-21(13-11-19)25(34)30-24(18-20-8-5-4-6-9-20)26(35)31-28-33-32-27(36-28)22-14-16-23(29)17-15-22/h4-6,8-17,24H,2-3,7,18H2,1H3,(H,30,34)(H,31,33,35).
What are the key properties of N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide?
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide has a molecular weight of 563.52 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide is sourced from PubChem (CID 42662194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).