S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate

C18H31N3O3S — CID 71538747

IUPACS-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate
SMILESCCCCC[C@@H](NC(=O)[C@@H]1CCCC(=O)N1)SC(=O)NC1CCCC1
InChIInChI=1S/C18H31N3O3S/c1-2-3-4-12-16(25-18(24)19-13-8-5-6-9-13)21-17(23)14-10-7-11-15(22)20-14/h13-14,16H,2-12H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-,16-/m0/s1
InChIKeyMRQALZUXUIHPJQ-HOCLYGCPSA-N
MW369.53 g/mol
LogP3.06
Rot. Bonds8

About S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate

S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate (PubChem CID 71538747) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate.

Molecular Properties

Compound NameS-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate
PubChem CID71538747
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC NameS-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate
SMILESCCCCC[C@@H](NC(=O)[C@@H]1CCCC(=O)N1)SC(=O)NC1CCCC1
InChIInChI=1S/C18H31N3O3S/c1-2-3-4-12-16(25-18(24)19-13-8-5-6-9-13)21-17(23)14-10-7-11-15(22)20-14/h13-14,16H,2-12H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-,16-/m0/s1
InChIKeyMRQALZUXUIHPJQ-HOCLYGCPSA-N
XLogP3.06
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate?
The IUPAC name of S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate (CID 71538747) is S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate.
What is the SMILES notation for S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate?
The canonical SMILES for S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate is CCCCC[C@@H](NC(=O)[C@@H]1CCCC(=O)N1)SC(=O)NC1CCCC1.
What is the InChIKey of S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate?
The InChIKey is MRQALZUXUIHPJQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-2-3-4-12-16(25-18(24)19-13-8-5-6-9-13)21-17(23)14-10-7-11-15(22)20-14/h13-14,16H,2-12H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-,16-/m0/s1.
What are the key properties of S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate?
S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate has a molecular weight of 369.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate is sourced from PubChem (CID 71538747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).