N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide

C20H31N4O2S+ — CID 9218376

IUPACN-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=S)NC[C@H]2CCCO2)CC1
InChIInChI=1S/C20H30N4O2S/c1-2-16-6-3-4-8-18(16)22-19(25)15-23-9-11-24(12-10-23)20(27)21-14-17-7-5-13-26-17/h3-4,6,8,17H,2,5,7,9-15H2,1H3,(H,21,27)(H,22,25)/p+1/t17-/m1/s1
InChIKeyXQTSKXNWRKISQL-QGZVFWFLSA-O
MW391.56 g/mol
LogP0.44
Rot. Bonds6

About N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9218376) has the molecular formula C20H31N4O2S+ and a molecular weight of 391.56 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9218376
Molecular FormulaC20H31N4O2S+
Molecular Weight391.56 g/mol
Exact Mass391.22
IUPAC NameN-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=S)NC[C@H]2CCCO2)CC1
InChIInChI=1S/C20H30N4O2S/c1-2-16-6-3-4-8-18(16)22-19(25)15-23-9-11-24(12-10-23)20(27)21-14-17-7-5-13-26-17/h3-4,6,8,17H,2,5,7,9-15H2,1H3,(H,21,27)(H,22,25)/p+1/t17-/m1/s1
InChIKeyXQTSKXNWRKISQL-QGZVFWFLSA-O
XLogP0.44
TPSA58.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8773231
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
(2R)-4-(2-ethylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 7166018
1-(2-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729327
N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022254
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103951

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide (CID 9218376) is N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=S)NC[C@H]2CCCO2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is XQTSKXNWRKISQL-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H30N4O2S/c1-2-16-6-3-4-8-18(16)22-19(25)15-23-9-11-24(12-10-23)20(27)21-14-17-7-5-13-26-17/h3-4,6,8,17H,2,5,7,9-15H2,1H3,(H,21,27)(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 391.56 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9218376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).