N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C19H22FN3O2S — CID 30954937

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCCn2nc(C)cc2C)sc2cccc(F)c12
InChIInChI=1S/C19H22FN3O2S/c1-12-10-13(2)23(22-12)9-5-8-21-19(24)18-14(11-25-3)17-15(20)6-4-7-16(17)26-18/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,21,24)
InChIKeyZRIDXNYKYFYVMA-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.82
Rot. Bonds7

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 30954937) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID30954937
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCCn2nc(C)cc2C)sc2cccc(F)c12
InChIInChI=1S/C19H22FN3O2S/c1-12-10-13(2)23(22-12)9-5-8-21-19(24)18-14(11-25-3)17-15(20)6-4-7-16(17)26-18/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,21,24)
InChIKeyZRIDXNYKYFYVMA-UHFFFAOYSA-N
XLogP3.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[2-Fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766375
methyl 4-({2-[5-cyclopropyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 72718628
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 91630869
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-1-methyl-3,5-dimethyl-4-pyrazolecarboxamide
CID 99980249
4-fluoro-3-(methoxymethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 25347952
2-(4-Carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
CID 67089240
5-[3-(2,3-dihydrofuran-2-yl)-1-methylpyrazol-5-yl]-N-(2-fluorophenyl)thiophene-2-carboxamide
CID 68078425
5-[3-(2,3-dihydrofuran-5-yl)-1-methylpyrazol-5-yl]-N-(2-fluorophenyl)thiophene-2-carboxamide
CID 68081739
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8233149
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8602120
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8934989
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8934992

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 30954937) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCCCn2nc(C)cc2C)sc2cccc(F)c12.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZRIDXNYKYFYVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-12-10-13(2)23(22-12)9-5-8-21-19(24)18-14(11-25-3)17-15(20)6-4-7-16(17)26-18/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30954937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).