N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid

C31H33N3O6S — CID 159529511

IUPACN-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid
SMILESO=C(CCCC1CCN(C(=O)CNC(=O)c2cc3ccccc3s2)CC1)NO.O=C(O)c1cccc2ccccc12
InChIInChI=1S/C20H25N3O4S.C11H8O2/c24-18(22-27)7-3-4-14-8-10-23(11-9-14)19(25)13-21-20(26)17-12-15-5-1-2-6-16(15)28-17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,5-6,12,14,27H,3-4,7-11,13H2,(H,21,26)(H,22,24);1-7H,(H,12,13)
InChIKeyMCUTZXLRASVOFH-UHFFFAOYSA-N
MW575.69 g/mol
LogP5.08
Rot. Bonds8

About N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid

N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid (PubChem CID 159529511) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid.

Molecular Properties

Compound NameN-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid
PubChem CID159529511
Molecular FormulaC31H33N3O6S
Molecular Weight575.69 g/mol
Exact Mass575.21
IUPAC NameN-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid
SMILESO=C(CCCC1CCN(C(=O)CNC(=O)c2cc3ccccc3s2)CC1)NO.O=C(O)c1cccc2ccccc12
InChIInChI=1S/C20H25N3O4S.C11H8O2/c24-18(22-27)7-3-4-14-8-10-23(11-9-14)19(25)13-21-20(26)17-12-15-5-1-2-6-16(15)28-17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,5-6,12,14,27H,3-4,7-11,13H2,(H,21,26)(H,22,24);1-7H,(H,12,13)
InChIKeyMCUTZXLRASVOFH-UHFFFAOYSA-N
XLogP5.08
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 11849132
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 91226832
2-amino-4-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 73125115
N-hydroxy-4-[1-(2-phenylacetyl)piperidin-4-yl]butanamide
CID 52918058
4-[4-(hydroxyamino)-4-oxobutyl]-N-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 87747906
4-[1-[(3S)-3-amino-5-phenylpentanoyl]piperidin-4-yl]-N-hydroxybutanamide
CID 87749504
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-[4-(hydroxyamino)-4-oxobutyl]piperidine-1-carboxamide;4-[4-(hydroxyamino)-4-oxobutyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidine-1-carboxamide
CID 161004170
4-[1-[(3R)-3-amino-5-phenylpentanoyl]piperidin-4-yl]-N-hydroxybutanamide
CID 87749494
4-[1-[(3S)-3-amino-3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-hydroxybutanamide
CID 87749331
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 91624557
2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid
CID 167907738

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid?
The IUPAC name of N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid (CID 159529511) is N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid.
What is the SMILES notation for N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid?
The canonical SMILES for N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid is O=C(CCCC1CCN(C(=O)CNC(=O)c2cc3ccccc3s2)CC1)NO.O=C(O)c1cccc2ccccc12.
What is the InChIKey of N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid?
The InChIKey is MCUTZXLRASVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S.C11H8O2/c24-18(22-27)7-3-4-14-8-10-23(11-9-14)19(25)13-21-20(26)17-12-15-5-1-2-6-16(15)28-17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,5-6,12,14,27H,3-4,7-11,13H2,(H,21,26)(H,22,24);1-7H,(H,12,13).
What are the key properties of N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid?
N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid has a molecular weight of 575.69 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid is sourced from PubChem (CID 159529511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).