N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide

C21H33N5O2S — CID 9215225

IUPACN-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=S)NCCN3CCOCC3)CC2)c1C
InChIInChI=1S/C21H33N5O2S/c1-17-4-3-5-19(18(17)2)23-20(27)16-25-8-10-26(11-9-25)21(29)22-6-7-24-12-14-28-15-13-24/h3-5H,6-16H2,1-2H3,(H,22,29)(H,23,27)
InChIKeyWDQGZAWRIZKFTP-UHFFFAOYSA-N
MW419.60 g/mol
LogP1.07
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide (PubChem CID 9215225) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide
PubChem CID9215225
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=S)NCCN3CCOCC3)CC2)c1C
InChIInChI=1S/C21H33N5O2S/c1-17-4-3-5-19(18(17)2)23-20(27)16-25-8-10-26(11-9-25)21(29)22-6-7-24-12-14-28-15-13-24/h3-5H,6-16H2,1-2H3,(H,22,29)(H,23,27)
InChIKeyWDQGZAWRIZKFTP-UHFFFAOYSA-N
XLogP1.07
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169
N-(2-methylphenyl)-2-morpholin-4-ylacetamide
CID 744983
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9215269
2-[4-[2-amino-2-(oxan-4-yl)acetyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 120797140
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
N-(2-methylphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 175654128
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
N-(2,3-dimethylphenyl)-2-[4-(2-ethylbutanoyl)piperazin-1-yl]acetamide
CID 34983496
N-(2,3-dimethylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetamide
CID 27859808
ethyl 4-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8931960

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide (CID 9215225) is N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(C(=S)NCCN3CCOCC3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide?
The InChIKey is WDQGZAWRIZKFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-17-4-3-5-19(18(17)2)23-20(27)16-25-8-10-26(11-9-25)21(29)22-6-7-24-12-14-28-15-13-24/h3-5H,6-16H2,1-2H3,(H,22,29)(H,23,27).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide has a molecular weight of 419.60 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 9215225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).