N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C17H18ClFN2O2S — CID 55587983

IUPACN-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C17H18ClFN2O2S/c1-10(2)15(17(23)20-9-11-7-8-14(18)24-11)21-16(22)12-5-3-4-6-13(12)19/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQXAXLZQIWRVQKD-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.61
Rot. Bonds6

About N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 55587983) has the molecular formula C17H18ClFN2O2S and a molecular weight of 368.86 g/mol. Its IUPAC name is N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID55587983
Molecular FormulaC17H18ClFN2O2S
Molecular Weight368.86 g/mol
Exact Mass368.08
IUPAC NameN-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C17H18ClFN2O2S/c1-10(2)15(17(23)20-9-11-7-8-14(18)24-11)21-16(22)12-5-3-4-6-13(12)19/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQXAXLZQIWRVQKD-UHFFFAOYSA-N
XLogP3.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 46527264
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
2-fluoro-N-[1-[[2-(methoxymethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134023150
N-[(2S)-1-(5-chloro-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8928056
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzamide
CID 47168597
N-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 115187291
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
N-[(5-chlorothiophen-2-yl)methyl]-2-hydroxypropanamide
CID 115140641
N-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 52892709
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 119548063
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 55587983) is N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccc(Cl)s1.
What is the InChIKey of N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is QXAXLZQIWRVQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2S/c1-10(2)15(17(23)20-9-11-7-8-14(18)24-11)21-16(22)12-5-3-4-6-13(12)19/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 368.86 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 55587983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).