5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide

C19H21FN4O2S — CID 86890959

IUPAC5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC(CC(C)C)C(=O)Nc2ccn[nH]2)sc2ccc(F)cc12
InChIInChI=1S/C19H21FN4O2S/c1-10(2)8-14(18(25)23-16-6-7-21-24-16)22-19(26)17-11(3)13-9-12(20)4-5-15(13)27-17/h4-7,9-10,14H,8H2,1-3H3,(H,22,26)(H2,21,23,24,25)
InChIKeyVFWRZPMBEWRSAH-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.86
Rot. Bonds6

About 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide

5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 86890959) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID86890959
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC(CC(C)C)C(=O)Nc2ccn[nH]2)sc2ccc(F)cc12
InChIInChI=1S/C19H21FN4O2S/c1-10(2)8-14(18(25)23-16-6-7-21-24-16)22-19(26)17-11(3)13-9-12(20)4-5-15(13)27-17/h4-7,9-10,14H,8H2,1-3H3,(H,22,26)(H2,21,23,24,25)
InChIKeyVFWRZPMBEWRSAH-UHFFFAOYSA-N
XLogP3.86
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)carbamoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 71879025
2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide
CID 56798549
5-fluoro-3-methyl-N-(1-piperidin-1-ylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60567024
(2R)-4-methyl-N-(1H-pyrazol-5-yl)-2-[[(2R)-2-pyrazol-1-ylpropanoyl]amino]pentanamide
CID 97009444
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86891237
2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86891039
5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 110902894
N-[2-(difluoromethoxy)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 60564733
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119522236
2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86890994
5-fluoro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 86828116
(2S)-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]oxolane-2-carboxamide
CID 127692606

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide (CID 86890959) is 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NC(CC(C)C)C(=O)Nc2ccn[nH]2)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is VFWRZPMBEWRSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-10(2)8-14(18(25)23-16-6-7-21-24-16)22-19(26)17-11(3)13-9-12(20)4-5-15(13)27-17/h4-7,9-10,14H,8H2,1-3H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide?
5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86890959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).