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

C21H20FN3O3S2 — CID 55479710

IUPACN-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)C=Cc1ccccc1)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H20FN3O3S2/c22-18-8-6-17(7-9-18)14-19-15-23-21(29-19)25-20(26)10-12-24-30(27,28)13-11-16-4-2-1-3-5-16/h1-9,11,13,15,24H,10,12,14H2,(H,23,25,26)
InChIKeyJVYKODHGFQHHAW-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.79
Rot. Bonds9

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

N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide (PubChem CID 55479710) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide
PubChem CID55479710
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC NameN-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)C=Cc1ccccc1)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H20FN3O3S2/c22-18-8-6-17(7-9-18)14-19-15-23-21(29-19)25-20(26)10-12-24-30(27,28)13-11-16-4-2-1-3-5-16/h1-9,11,13,15,24H,10,12,14H2,(H,23,25,26)
InChIKeyJVYKODHGFQHHAW-UHFFFAOYSA-N
XLogP3.79
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 55957439
tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
CID 134033944
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935088
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 57414113
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 60600982
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17034994
N-(5-benzyl-1,3-thiazol-2-yl)-3-[5-(4-fluorophenyl)furan-2-yl]propanamide
CID 17015011
(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 2177042
4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
CID 55384945
3-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034915
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
CID 56562809

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide (CID 55479710) is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide is O=C(CCNS(=O)(=O)C=Cc1ccccc1)Nc1ncc(Cc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide?
The InChIKey is JVYKODHGFQHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c22-18-8-6-17(7-9-18)14-19-15-23-21(29-19)25-20(26)10-12-24-30(27,28)13-11-16-4-2-1-3-5-16/h1-9,11,13,15,24H,10,12,14H2,(H,23,25,26).
What are the key properties of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide?
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide has a molecular weight of 445.54 g/mol, XLogP of 3.79, 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]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide is sourced from PubChem (CID 55479710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).