N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide

C25H21ClN4O3S — CID 3631473

IUPACN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESO=C(COc1ccccc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C25H21ClN4O3S/c26-19-11-7-10-18(15-19)24-29-30-25(34-24)28-23(32)21(14-17-8-3-1-4-9-17)27-22(31)16-33-20-12-5-2-6-13-20/h1-13,15,21H,14,16H2,(H,27,31)(H,28,30,32)
InChIKeyRKAOIMMGWPQXHK-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.60
Rot. Bonds9

About N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide (PubChem CID 3631473) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
PubChem CID3631473
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESO=C(COc1ccccc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C25H21ClN4O3S/c26-19-11-7-10-18(15-19)24-29-30-25(34-24)28-23(32)21(14-17-8-3-1-4-9-17)27-22(31)16-33-20-12-5-2-6-13-20/h1-13,15,21H,14,16H2,(H,27,31)(H,28,30,32)
InChIKeyRKAOIMMGWPQXHK-UHFFFAOYSA-N
XLogP4.60
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 93100236
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 42757673
N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 92961246
3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42662257
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100696
2,4-dichloro-N-[(2S)-1-oxo-3-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 93099916
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 3631774
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226
2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42662234
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
CID 42662236
N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide
CID 93100254

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide (CID 3631473) is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide is O=C(COc1ccccc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is RKAOIMMGWPQXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c26-19-11-7-10-18(15-19)24-29-30-25(34-24)28-23(32)21(14-17-8-3-1-4-9-17)27-22(31)16-33-20-12-5-2-6-13-20/h1-13,15,21H,14,16H2,(H,27,31)(H,28,30,32).
What are the key properties of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide?
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 492.99 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 3631473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).