ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate

C24H28N6O4S — CID 5217418

IUPACethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C24H28N6O4S/c1-4-34-20(31)15-25-23(33)26-19(14-16-8-6-5-7-9-16)21(32)27-24-29-28-22(35-24)17-10-12-18(13-11-17)30(2)3/h5-13,19H,4,14-15H2,1-3H3,(H2,25,26,33)(H,27,29,32)
InChIKeyMUZOBIWGQHPYNC-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.68
Rot. Bonds10

About ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate

ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate (PubChem CID 5217418) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
PubChem CID5217418
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Nameethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C24H28N6O4S/c1-4-34-20(31)15-25-23(33)26-19(14-16-8-6-5-7-9-16)21(32)27-24-29-28-22(35-24)17-10-12-18(13-11-17)30(2)3/h5-13,19H,4,14-15H2,1-3H3,(H2,25,26,33)(H,27,29,32)
InChIKeyMUZOBIWGQHPYNC-UHFFFAOYSA-N
XLogP2.68
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3352073
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4025824
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 3976766
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide
CID 4213169
(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
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 3959405
3,4-dichloro-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 5125891
4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4213071
2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 5007630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate (CID 5217418) is ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate is CCOC(=O)CNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1.
What is the InChIKey of ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
The InChIKey is MUZOBIWGQHPYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-4-34-20(31)15-25-23(33)26-19(14-16-8-6-5-7-9-16)21(32)27-24-29-28-22(35-24)17-10-12-18(13-11-17)30(2)3/h5-13,19H,4,14-15H2,1-3H3,(H2,25,26,33)(H,27,29,32).
What are the key properties of ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate has a molecular weight of 496.59 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 5217418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).