N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C24H24FN3O3S — CID 55895700

IUPACN-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)Nc2nc(C)c(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C24H24FN3O3S/c1-15-21(14-18-4-9-19(25)10-5-18)32-24(27-15)28-23(30)16(2)26-22(29)13-8-17-6-11-20(31-3)12-7-17/h4-13,16H,14H2,1-3H3,(H,26,29)(H,27,28,30)/b13-8+
InChIKeyUSFUHMCNJIVARA-MDWZMJQESA-N
MW453.54 g/mol
LogP4.35
Rot. Bonds8

About N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 55895700) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID55895700
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC NameN-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)Nc2nc(C)c(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C24H24FN3O3S/c1-15-21(14-18-4-9-19(25)10-5-18)32-24(27-15)28-23(30)16(2)26-22(29)13-8-17-6-11-20(31-3)12-7-17/h4-13,16H,14H2,1-3H3,(H,26,29)(H,27,28,30)/b13-8+
InChIKeyUSFUHMCNJIVARA-MDWZMJQESA-N
XLogP4.35
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46183947
(2S)-2-amino-N-[5-benzyl-4-(phenoxymethyl)-1,3-thiazol-2-yl]propanamide
CID 23646354
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 2478586
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 49786460
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 164618283
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea
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CID 897082
N-[5-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 880664
N-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]-4-propan-2-yloxybenzamide
CID 17423153
1-[4-[1-Amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46943869
1-[4-[1-Amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 46944166
1-[4-[1-Amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-phenylethyl)urea
CID 49778244

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 55895700) is N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)Nc2nc(C)c(Cc3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is USFUHMCNJIVARA-MDWZMJQESA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-15-21(14-18-4-9-19(25)10-5-18)32-24(27-15)28-23(30)16(2)26-22(29)13-8-17-6-11-20(31-3)12-7-17/h4-13,16H,14H2,1-3H3,(H,26,29)(H,27,28,30)/b13-8+.
What are the key properties of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 453.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 55895700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).