N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide

C22H22FN3O3S2 — CID 55957439

IUPACN-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
SMILESCc1nc(NC(=O)CCNS(=O)(=O)/C=C/c2ccccc2)sc1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3S2/c1-16-20(15-18-7-9-19(23)10-8-18)30-22(25-16)26-21(27)11-13-24-31(28,29)14-12-17-5-3-2-4-6-17/h2-10,12,14,24H,11,13,15H2,1H3,(H,25,26,27)/b14-12+
InChIKeyPICIPYRPMHGIQV-WYMLVPIESA-N
MW459.57 g/mol
LogP4.10
Rot. Bonds9

About N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide

N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide (PubChem CID 55957439) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
PubChem CID55957439
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC NameN-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
SMILESCc1nc(NC(=O)CCNS(=O)(=O)/C=C/c2ccccc2)sc1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3S2/c1-16-20(15-18-7-9-19(23)10-8-18)30-22(25-16)26-21(27)11-13-24-31(28,29)14-12-17-5-3-2-4-6-17/h2-10,12,14,24H,11,13,15H2,1H3,(H,25,26,27)/b14-12+
InChIKeyPICIPYRPMHGIQV-WYMLVPIESA-N
XLogP4.10
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide
CID 55479710
N-ethyl-N'-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]butanediamide
CID 56786830
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 43836967
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 47062848
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide
CID 55975784
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)acetamide
CID 43836367
2-[2-[[2-(4-fluorophenyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 93206259
N-(1H-benzimidazol-2-yl)-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 27649780
5-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 82054554
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-3-(5-methylfuran-2-yl)propanamide
CID 43837040
N-(2-methyl-1,3-benzoxazol-5-yl)-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 34304081

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide (CID 55957439) is N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide is Cc1nc(NC(=O)CCNS(=O)(=O)/C=C/c2ccccc2)sc1Cc1ccc(F)cc1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
The InChIKey is PICIPYRPMHGIQV-WYMLVPIESA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-16-20(15-18-7-9-19(23)10-8-18)30-22(25-16)26-21(27)11-13-24-31(28,29)14-12-17-5-3-2-4-6-17/h2-10,12,14,24H,11,13,15H2,1H3,(H,25,26,27)/b14-12+.
What are the key properties of N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide has a molecular weight of 459.57 g/mol, XLogP of 4.10, 9 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]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide is sourced from PubChem (CID 55957439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).