trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide

C16H16FN3O2S — CID 40856431

IUPACtrans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]3C)n2)c(F)c1
InChIInChI=1S/C16H16FN3O2S/c1-8-5-12(8)15(22)20-16-19-14(7-23-16)11-4-3-10(6-13(11)17)18-9(2)21/h3-4,6-8,12H,5H2,1-2H3,(H,18,21)(H,19,20,22)/t8-,12-/m1/s1
InChIKeyBVNPVCRORPDTOW-PRHODGIISA-N
MW333.39 g/mol
LogP3.50
Rot. Bonds4

About trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 40856431) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID40856431
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Nametrans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]3C)n2)c(F)c1
InChIInChI=1S/C16H16FN3O2S/c1-8-5-12(8)15(22)20-16-19-14(7-23-16)11-4-3-10(6-13(11)17)18-9(2)21/h3-4,6-8,12H,5H2,1-2H3,(H,18,21)(H,19,20,22)/t8-,12-/m1/s1
InChIKeyBVNPVCRORPDTOW-PRHODGIISA-N
XLogP3.50
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 26207190
N-[2-[[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 55649957
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]morpholine-3-carboxamide;hydrochloride
CID 119697771
trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820828
trans-(1R,2R)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820829
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-aminocyclohexane-1-carboxamide
CID 119275665
methyl 5-[[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55824497
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 24556422
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide
CID 55461350
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323
(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-thiophen-3-ylprop-2-enamide
CID 24556381

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (CID 40856431) is trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]3C)n2)c(F)c1.
What is the InChIKey of trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is BVNPVCRORPDTOW-PRHODGIISA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-8-5-12(8)15(22)20-16-19-14(7-23-16)11-4-3-10(6-13(11)17)18-9(2)21/h3-4,6-8,12H,5H2,1-2H3,(H,18,21)(H,19,20,22)/t8-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 40856431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).