N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C15H18FN3O2S — CID 2115790

IUPACN-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC1=NCCS1
InChIInChI=1S/C15H18FN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m0/s1
InChIKeyYPGCPDXRWQFTOM-LBPRGKRZSA-N
MW323.39 g/mol
LogP1.80
Rot. Bonds4

About N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 2115790) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID2115790
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC NameN-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC1=NCCS1
InChIInChI=1S/C15H18FN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m0/s1
InChIKeyYPGCPDXRWQFTOM-LBPRGKRZSA-N
XLogP1.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dihydro-1,3-thiazol-2-yl)-3-fluorobenzamide
CID 821560
(2S)-N-cyclopentyl-2-(phenylformamido)-7-sulfanylheptanamide
CID 23634889
N-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 745463
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 892629
3-(diethylsulfamoyl)-N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2110705
N-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-methyl-2-oxoethyl]-4-fluorobenzamide
CID 3827619
N-[5-oxo-6-(trifluoromethyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]benzamide
CID 2962300
4-methyl-N-[5-oxo-6-(trifluoromethyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]benzamide
CID 3757861
1-(2-Fluorobenzoyl)-2-methylthio-2-imidazoline
CID 3236905
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-fluorobenzamide
CID 924634
2-Acetamido-3-phenyl-N-(3-methyl-2-thiazolidinylidene)propionamide
CID 3049954
4-tert-butyl-N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2936726

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 2115790) is N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC1=NCCS1.
What is the InChIKey of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is YPGCPDXRWQFTOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 323.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 2115790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).