N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride

C17H19ClFN3O2S — CID 119412139

IUPACN-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C17H18FN3O2S.ClH/c1-10-7-14(20-16(22)11-3-2-4-12(18)8-11)24-15(10)17(23)21-6-5-13(19)9-21;/h2-4,7-8,13H,5-6,9,19H2,1H3,(H,20,22);1H/t13-;/m1./s1
InChIKeyNUBJQLUCVOWDDZ-BTQNPOSSSA-N
MW383.88 g/mol
LogP3.04
Rot. Bonds3

About N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride

N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride (PubChem CID 119412139) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
PubChem CID119412139
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC NameN-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C17H18FN3O2S.ClH/c1-10-7-14(20-16(22)11-3-2-4-12(18)8-11)24-15(10)17(23)21-6-5-13(19)9-21;/h2-4,7-8,13H,5-6,9,19H2,1H3,(H,20,22);1H/t13-;/m1./s1
InChIKeyNUBJQLUCVOWDDZ-BTQNPOSSSA-N
XLogP3.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
3-fluoro-N-[4-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide;hydrochloride
CID 119545620
3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
CID 138994070
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 120819291
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
3-fluoro-N-[4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 55870430
3-fluoro-N-[4-methyl-5-(3-methylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
CID 119579397
4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid
CID 119239290
3-fluoro-N-[5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55828192
3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 112834301
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55877832

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride?
The IUPAC name of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride (CID 119412139) is N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC[C@@H](N)C1.Cl.
What is the InChIKey of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride?
The InChIKey is NUBJQLUCVOWDDZ-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H18FN3O2S.ClH/c1-10-7-14(20-16(22)11-3-2-4-12(18)8-11)24-15(10)17(23)21-6-5-13(19)9-21;/h2-4,7-8,13H,5-6,9,19H2,1H3,(H,20,22);1H/t13-;/m1./s1.
What are the key properties of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride?
N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119412139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).