(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C20H34N4O4S2 — CID 53346314

IUPAC(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(CCCCCCNC(=O)[C@@H]1CC2(CN1C(=O)C1CCNCC1)SCCS2)NO
InChIInChI=1S/C20H34N4O4S2/c25-17(23-28)5-3-1-2-4-8-22-18(26)16-13-20(29-11-12-30-20)14-24(16)19(27)15-6-9-21-10-7-15/h15-16,21,28H,1-14H2,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyOYEWVECHPVGKDR-INIZCTEOSA-N
MW458.65 g/mol
LogP1.34
Rot. Bonds9

About (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 53346314) has the molecular formula C20H34N4O4S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID53346314
Molecular FormulaC20H34N4O4S2
Molecular Weight458.65 g/mol
Exact Mass458.20
IUPAC Name(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(CCCCCCNC(=O)[C@@H]1CC2(CN1C(=O)C1CCNCC1)SCCS2)NO
InChIInChI=1S/C20H34N4O4S2/c25-17(23-28)5-3-1-2-4-8-22-18(26)16-13-20(29-11-12-30-20)14-24(16)19(27)15-6-9-21-10-7-15/h15-16,21,28H,1-14H2,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyOYEWVECHPVGKDR-INIZCTEOSA-N
XLogP1.34
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8S)-7-(3-aminopropanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346308
(8S)-7-(4-aminobutanoyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 53346310
tert-butyl (2S)-2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carbonyl]pyrrolidine-1-carboxylate
CID 53345882
(8S)-7-[(2S)-2-amino-4-methylpentanoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide;hydrochloride
CID 53346201
tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 53345993
tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 53346098
tert-butyl N-[(2S)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 53346096
7-(pyrrolidine-3-carbonylamino)heptanoic acid
CID 63005734
N-(5-amino-5-oxopentyl)pyrrolidine-3-carboxamide
CID 106235636
N-(4-oxopentyl)piperidine-4-carboxamide
CID 172589492
N-(6-methylsulfanylhexyl)piperidine-4-carboxamide
CID 114125387
N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
CID 119316230

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 53346314) is (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is O=C(CCCCCCNC(=O)[C@@H]1CC2(CN1C(=O)C1CCNCC1)SCCS2)NO.
What is the InChIKey of (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is OYEWVECHPVGKDR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H34N4O4S2/c25-17(23-28)5-3-1-2-4-8-22-18(26)16-13-20(29-11-12-30-20)14-24(16)19(27)15-6-9-21-10-7-15/h15-16,21,28H,1-14H2,(H,22,26)(H,23,25)/t16-/m0/s1.
What are the key properties of (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 458.65 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[7-(hydroxyamino)-7-oxoheptyl]-7-(piperidine-4-carbonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 53346314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).