N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide

C28H29N5O2S — CID 4213169

IUPACN-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1
InChIInChI=1S/C28H29N5O2S/c1-4-19-10-12-21(13-11-19)25(34)29-24(18-20-8-6-5-7-9-20)26(35)30-28-32-31-27(36-28)22-14-16-23(17-15-22)33(2)3/h5-17,24H,4,18H2,1-3H3,(H,29,34)(H,30,32,35)
InChIKeyYRUXTVFXAXTQGB-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.81
Rot. Bonds9

About N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide

N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide (PubChem CID 4213169) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide
PubChem CID4213169
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1
InChIInChI=1S/C28H29N5O2S/c1-4-19-10-12-21(13-11-19)25(34)29-24(18-20-8-6-5-7-9-20)26(35)30-28-32-31-27(36-28)22-14-16-23(17-15-22)33(2)3/h5-17,24H,4,18H2,1-3H3,(H,29,34)(H,30,32,35)
InChIKeyYRUXTVFXAXTQGB-UHFFFAOYSA-N
XLogP4.81
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4213071
4-ethyl-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663222
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
N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide
CID 98407407
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide
CID 3663604
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3352073
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
CID 42662194
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 5007630
ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 5217418
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 3959405

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide?
The IUPAC name of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide (CID 4213169) is N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide?
The canonical SMILES for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide is CCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1.
What is the InChIKey of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide?
The InChIKey is YRUXTVFXAXTQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-4-19-10-12-21(13-11-19)25(34)29-24(18-20-8-6-5-7-9-20)26(35)30-28-32-31-27(36-28)22-14-16-23(17-15-22)33(2)3/h5-17,24H,4,18H2,1-3H3,(H,29,34)(H,30,32,35).
What are the key properties of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide?
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide has a molecular weight of 499.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylbenzamide is sourced from PubChem (CID 4213169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).