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

C26H25N5O2S — CID 3506200

IUPAC2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C26H25N5O2S/c1-2-18-12-9-15-21(16-18)27-25(33)28-22(17-19-10-5-3-6-11-19)23(32)29-26-31-30-24(34-26)20-13-7-4-8-14-20/h3-16,22H,2,17H2,1H3,(H2,27,28,33)(H,29,31,32)
InChIKeyGBUKIAWNEKZWPU-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.14
Rot. Bonds8

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

2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 3506200) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID3506200
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C26H25N5O2S/c1-2-18-12-9-15-21(16-18)27-25(33)28-22(17-19-10-5-3-6-11-19)23(32)29-26-31-30-24(34-26)20-13-7-4-8-14-20/h3-16,22H,2,17H2,1H3,(H2,27,28,33)(H,29,31,32)
InChIKeyGBUKIAWNEKZWPU-UHFFFAOYSA-N
XLogP5.14
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3663889
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42763267
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4025824
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 3959405
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100696
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4647647
(2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 93101509
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 46120208
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 3506200) is 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is CCc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccccc3)s2)c1.
What is the InChIKey of 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is GBUKIAWNEKZWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-2-18-12-9-15-21(16-18)27-25(33)28-22(17-19-10-5-3-6-11-19)23(32)29-26-31-30-24(34-26)20-13-7-4-8-14-20/h3-16,22H,2,17H2,1H3,(H2,27,28,33)(H,29,31,32).
What are the key properties of 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 471.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 3506200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).