ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide

C23H39N5O2S — CID 143170295

IUPACethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide
SMILESCC.S=C(NCCN1CCOCC1)N1CCN(c2cccc(CN3CCCO3)c2)CC1
InChIInChI=1S/C21H33N5O2S.C2H6/c29-21(22-5-7-23-12-15-27-16-13-23)25-10-8-24(9-11-25)20-4-1-3-19(17-20)18-26-6-2-14-28-26;1-2/h1,3-4,17H,2,5-16,18H2,(H,22,29);1-2H3
InChIKeyHPBNULNKXUJTIA-UHFFFAOYSA-N
MW449.67 g/mol
LogP2.18
Rot. Bonds6

About ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide

ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 143170295) has the molecular formula C23H39N5O2S and a molecular weight of 449.67 g/mol. Its IUPAC name is ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Nameethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide
PubChem CID143170295
Molecular FormulaC23H39N5O2S
Molecular Weight449.67 g/mol
Exact Mass449.28
IUPAC Nameethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide
SMILESCC.S=C(NCCN1CCOCC1)N1CCN(c2cccc(CN3CCCO3)c2)CC1
InChIInChI=1S/C21H33N5O2S.C2H6/c29-21(22-5-7-23-12-15-27-16-13-23)25-10-8-24(9-11-25)20-4-1-3-19(17-20)18-26-6-2-14-28-26;1-2/h1,3-4,17H,2,5-16,18H2,(H,22,29);1-2H3
InChIKeyHPBNULNKXUJTIA-UHFFFAOYSA-N
XLogP2.18
TPSA43.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 4518994
4-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 8627121
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 11664711
N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215225
N'-(2-morpholin-4-ylethyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 29344676
N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide
CID 88999348
N-(2-morpholin-4-ylethyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113106083
4-(3-methoxyphenyl)-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290172
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
ethane;4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]morpholine
CID 142888836
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 43076858

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide (CID 143170295) is ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide is CC.S=C(NCCN1CCOCC1)N1CCN(c2cccc(CN3CCCO3)c2)CC1.
What is the InChIKey of ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is HPBNULNKXUJTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S.C2H6/c29-21(22-5-7-23-12-15-27-16-13-23)25-10-8-24(9-11-25)20-4-1-3-19(17-20)18-26-6-2-14-28-26;1-2/h1,3-4,17H,2,5-16,18H2,(H,22,29);1-2H3.
What are the key properties of ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide?
ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 449.67 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-morpholin-4-ylethyl)-4-[3-(1,2-oxazolidin-2-ylmethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 143170295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).