2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide

C22H28N4O2S — CID 3738607

IUPAC2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccccc1NC(=S)N1CCN(CC(=O)N(C)c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2S/c1-3-28-20-12-8-7-11-19(20)23-22(29)26-15-13-25(14-16-26)17-21(27)24(2)18-9-5-4-6-10-18/h4-12H,3,13-17H2,1-2H3,(H,23,29)
InChIKeyKIRIGAXXAPJEFQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.06
Rot. Bonds6

About 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide

2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 3738607) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
PubChem CID3738607
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccccc1NC(=S)N1CCN(CC(=O)N(C)c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2S/c1-3-28-20-12-8-7-11-19(20)23-22(29)26-15-13-25(14-16-26)17-21(27)24(2)18-9-5-4-6-10-18/h4-12H,3,13-17H2,1-2H3,(H,23,29)
InChIKeyKIRIGAXXAPJEFQ-UHFFFAOYSA-N
XLogP3.06
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 23940100
N-(2-ethoxyphenyl)morpholine-4-carbothioamide
CID 3863223
N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
CID 23828847
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
N-(2-ethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469217
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674
N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23907854
N-(2-ethoxyphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34942442
N-(2-tert-butylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 3849424
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide (CID 3738607) is 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide is CCOc1ccccc1NC(=S)N1CCN(CC(=O)N(C)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is KIRIGAXXAPJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-28-20-12-8-7-11-19(20)23-22(29)26-15-13-25(14-16-26)17-21(27)24(2)18-9-5-4-6-10-18/h4-12H,3,13-17H2,1-2H3,(H,23,29).
What are the key properties of 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide?
2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 412.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 3738607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).