3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide

C19H17ClN3O4PS-2 — CID 21088706

IUPAC3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide
SMILESNc1nc(-c2ccc(Cl)cc2)c(CCC(=O)Nc2ccc(CP(=O)([O-])[O-])cc2)s1
InChIInChI=1S/C19H19ClN3O4PS/c20-14-5-3-13(4-6-14)18-16(29-19(21)23-18)9-10-17(24)22-15-7-1-12(2-8-15)11-28(25,26)27/h1-8H,9-11H2,(H2,21,23)(H,22,24)(H2,25,26,27)/p-2
InChIKeyCFZHROCCOXXPBX-UHFFFAOYSA-L
MW449.86 g/mol
LogP3.03
Rot. Bonds7

About 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide

3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide (PubChem CID 21088706) has the molecular formula C19H17ClN3O4PS-2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide
PubChem CID21088706
Molecular FormulaC19H17ClN3O4PS-2
Molecular Weight449.86 g/mol
Exact Mass449.04
IUPAC Name3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide
SMILESNc1nc(-c2ccc(Cl)cc2)c(CCC(=O)Nc2ccc(CP(=O)([O-])[O-])cc2)s1
InChIInChI=1S/C19H19ClN3O4PS/c20-14-5-3-13(4-6-14)18-16(29-19(21)23-18)9-10-17(24)22-15-7-1-12(2-8-15)11-28(25,26)27/h1-8H,9-11H2,(H2,21,23)(H,22,24)(H2,25,26,27)/p-2
InChIKeyCFZHROCCOXXPBX-UHFFFAOYSA-L
XLogP3.03
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2,4-bis(4-chlorophenyl)-1,3-thiazol-5-yl]-N-methylsulfonylpropanamide
CID 164624383
3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide
CID 139968628
N-[4-(4-chlorophenyl)phenyl]-3-[4-(hydroxymethyl)phenyl]propanamide
CID 68816989
3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)propanamide
CID 19220922
N-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334653
3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796915
3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 86760440
3-(2-amino-4-thiophen-2-yl-1,3-thiazol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 110428723
N-(4-chlorophenyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110330056
3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-(4-ethylphenyl)propanamide
CID 30939832
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
3-(2-aminophenyl)-N-(4-chlorophenyl)propanamide
CID 28713936

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide?
The IUPAC name of 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide (CID 21088706) is 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide.
What is the SMILES notation for 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide?
The canonical SMILES for 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide is Nc1nc(-c2ccc(Cl)cc2)c(CCC(=O)Nc2ccc(CP(=O)([O-])[O-])cc2)s1.
What is the InChIKey of 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide?
The InChIKey is CFZHROCCOXXPBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19ClN3O4PS/c20-14-5-3-13(4-6-14)18-16(29-19(21)23-18)9-10-17(24)22-15-7-1-12(2-8-15)11-28(25,26)27/h1-8H,9-11H2,(H2,21,23)(H,22,24)(H2,25,26,27)/p-2.
What are the key properties of 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide?
3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide has a molecular weight of 449.86 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide is sourced from PubChem (CID 21088706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).