N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C21H27N3O5S — CID 91226832

IUPACN-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(CCCC1CCN(C(=O)[C@H](CO)NC(=O)c2cc3ccccc3s2)CC1)NO
InChIInChI=1S/C21H27N3O5S/c25-13-16(22-20(27)18-12-15-5-1-2-6-17(15)30-18)21(28)24-10-8-14(9-11-24)4-3-7-19(26)23-29/h1-2,5-6,12,14,16,25,29H,3-4,7-11,13H2,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyAZSORVKHLGSIAN-INIZCTEOSA-N
MW433.53 g/mol
LogP1.91
Rot. Bonds8

About N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 91226832) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID91226832
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(CCCC1CCN(C(=O)[C@H](CO)NC(=O)c2cc3ccccc3s2)CC1)NO
InChIInChI=1S/C21H27N3O5S/c25-13-16(22-20(27)18-12-15-5-1-2-6-17(15)30-18)21(28)24-10-8-14(9-11-24)4-3-7-19(26)23-29/h1-2,5-6,12,14,16,25,29H,3-4,7-11,13H2,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyAZSORVKHLGSIAN-INIZCTEOSA-N
XLogP1.91
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.91
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-benzofuran-2-carboxamide
CID 91331675
N-[2-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide;naphthalene-1-carboxylic acid
CID 159529511
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid
CID 161330824
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
N-[(2S)-1-amino-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199386
6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 23540247
[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 69276327
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
4-[1-[2-amino-3-(3-chlorophenyl)propanoyl]piperidin-4-yl]-N-hydroxybutanamide
CID 87748465
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 91226832) is N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is O=C(CCCC1CCN(C(=O)[C@H](CO)NC(=O)c2cc3ccccc3s2)CC1)NO.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is AZSORVKHLGSIAN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O5S/c25-13-16(22-20(27)18-12-15-5-1-2-6-17(15)30-18)21(28)24-10-8-14(9-11-24)4-3-7-19(26)23-29/h1-2,5-6,12,14,16,25,29H,3-4,7-11,13H2,(H,22,27)(H,23,26)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91226832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).