2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C24H20BrN5O2S — CID 5008669

IUPAC2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(Nc1ccccc1Br)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C24H20BrN5O2S/c25-18-13-7-8-14-19(18)26-23(32)27-20(15-16-9-3-1-4-10-16)21(31)28-24-30-29-22(33-24)17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,26,27,32)(H,28,30,31)
InChIKeyTVYZKYAAPWAMPT-UHFFFAOYSA-N
MW522.43 g/mol
LogP5.34
Rot. Bonds7

About 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 5008669) has the molecular formula C24H20BrN5O2S and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID5008669
Molecular FormulaC24H20BrN5O2S
Molecular Weight522.43 g/mol
Exact Mass521.05
IUPAC Name2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(Nc1ccccc1Br)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C24H20BrN5O2S/c25-18-13-7-8-14-19(18)26-23(32)27-20(15-16-9-3-1-4-10-16)21(31)28-24-30-29-22(33-24)17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,26,27,32)(H,28,30,31)
InChIKeyTVYZKYAAPWAMPT-UHFFFAOYSA-N
XLogP5.34
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide
CID 98430875
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98429997
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3506200
2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92517009
2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3485822
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 3554189
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 5008669) is 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is O=C(Nc1ccccc1Br)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is TVYZKYAAPWAMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O2S/c25-18-13-7-8-14-19(18)26-23(32)27-20(15-16-9-3-1-4-10-16)21(31)28-24-30-29-22(33-24)17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,26,27,32)(H,28,30,31).
What are the key properties of 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 522.43 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 5008669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).