N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

C16H16FN3O2S2 — CID 45171377

IUPACN-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCC2CC(Cc3cccc(F)c3)=NO2)cs1
InChIInChI=1S/C16H16FN3O2S2/c1-23-16-19-14(9-24-16)15(21)18-8-13-7-12(20-22-13)6-10-3-2-4-11(17)5-10/h2-5,9,13H,6-8H2,1H3,(H,18,21)
InChIKeyYEBPMBKFJJHPJB-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.12
Rot. Bonds6

About N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 45171377) has the molecular formula C16H16FN3O2S2 and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID45171377
Molecular FormulaC16H16FN3O2S2
Molecular Weight365.46 g/mol
Exact Mass365.07
IUPAC NameN-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCC2CC(Cc3cccc(F)c3)=NO2)cs1
InChIInChI=1S/C16H16FN3O2S2/c1-23-16-19-14(9-24-16)15(21)18-8-13-7-12(20-22-13)6-10-3-2-4-11(17)5-10/h2-5,9,13H,6-8H2,1H3,(H,18,21)
InChIKeyYEBPMBKFJJHPJB-UHFFFAOYSA-N
XLogP3.12
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylbenzamide
CID 45243375
N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-phenylpropanamide
CID 45205568
(2R)-N-[[(5R)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-phenylpropanamide
CID 42482102
N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 45227430
(2R,4R)-N-[[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-propan-2-yloxane-4-carboxamide
CID 26319225
(3R)-N-[[(5R)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(furan-2-yl)-3-phenylpropanamide
CID 26325275
2,4,5-trifluoro-N-[[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42247905
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 42433037
N-[[3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylbenzamide
CID 45175874
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 110021501
2-[(3-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021509
4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542701

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 45171377) is N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NCC2CC(Cc3cccc(F)c3)=NO2)cs1.
What is the InChIKey of N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is YEBPMBKFJJHPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S2/c1-23-16-19-14(9-24-16)15(21)18-8-13-7-12(20-22-13)6-10-3-2-4-11(17)5-10/h2-5,9,13H,6-8H2,1H3,(H,18,21).
What are the key properties of N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45171377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).