N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide

C22H19Cl2N3O2S — CID 166427325

IUPACN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C22H19Cl2N3O2S/c1-2-20(28)26-16-7-3-14(4-8-16)6-10-21(29)27-22-25-13-17(30-22)11-15-5-9-18(23)19(24)12-15/h2-5,7-9,12-13H,1,6,10-11H2,(H,26,28)(H,25,27,29)
InChIKeySBXNGHJSSAVRNB-UHFFFAOYSA-N
MW460.39 g/mol
LogP5.74
Rot. Bonds8

About N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide (PubChem CID 166427325) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
PubChem CID166427325
Molecular FormulaC22H19Cl2N3O2S
Molecular Weight460.39 g/mol
Exact Mass459.06
IUPAC NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C22H19Cl2N3O2S/c1-2-20(28)26-16-7-3-14(4-8-16)6-10-21(29)27-22-25-13-17(30-22)11-15-5-9-18(23)19(24)12-15/h2-5,7-9,12-13H,1,6,10-11H2,(H,26,28)(H,25,27,29)
InChIKeySBXNGHJSSAVRNB-UHFFFAOYSA-N
XLogP5.74
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 18827810
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 23792381
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methylimidazol-1-yl)butanamide
CID 46970295
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 124938588
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422102
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 18827701
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166228141
(E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 18827705
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 18836200
3-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 88549049
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 57414113

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide (CID 166427325) is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide is C=CC(=O)Nc1ccc(CCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The InChIKey is SBXNGHJSSAVRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-2-20(28)26-16-7-3-14(4-8-16)6-10-21(29)27-22-25-13-17(30-22)11-15-5-9-18(23)19(24)12-15/h2-5,7-9,12-13H,1,6,10-11H2,(H,26,28)(H,25,27,29).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide has a molecular weight of 460.39 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide is sourced from PubChem (CID 166427325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).