N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide

C23H37N3O2S — CID 74228286

IUPACN-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
SMILESCC(C)C[C@H]1COC(=O)N1C1CCN(C(=S)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H37N3O2S/c1-15(2)7-20-14-28-22(27)26(20)19-3-5-25(6-4-19)21(29)24-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,3-14H2,1-2H3,(H,24,29)/t16?,17?,18?,20-,23?/m0/s1
InChIKeyJQDNVMZQWWWIIG-JNCPLXCYSA-N
MW419.64 g/mol
LogP4.16
Rot. Bonds4

About N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide

N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide (PubChem CID 74228286) has the molecular formula C23H37N3O2S and a molecular weight of 419.64 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
PubChem CID74228286
Molecular FormulaC23H37N3O2S
Molecular Weight419.64 g/mol
Exact Mass419.26
IUPAC NameN-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
SMILESCC(C)C[C@H]1COC(=O)N1C1CCN(C(=S)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H37N3O2S/c1-15(2)7-20-14-28-22(27)26(20)19-3-5-25(6-4-19)21(29)24-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,3-14H2,1-2H3,(H,24,29)/t16?,17?,18?,20-,23?/m0/s1
InChIKeyJQDNVMZQWWWIIG-JNCPLXCYSA-N
XLogP4.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide (CID 74228286) is N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide is CC(C)C[C@H]1COC(=O)N1C1CCN(C(=S)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
The InChIKey is JQDNVMZQWWWIIG-JNCPLXCYSA-N. The full InChI is InChI=1S/C23H37N3O2S/c1-15(2)7-20-14-28-22(27)26(20)19-3-5-25(6-4-19)21(29)24-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,3-14H2,1-2H3,(H,24,29)/t16?,17?,18?,20-,23?/m0/s1.
What are the key properties of N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide has a molecular weight of 419.64 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(4S)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 74228286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).