N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide

C19H30N4O2S — CID 9213736

IUPACN-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CNC(=S)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N4O2S/c1-19(2,3)21-17(24)14-22-9-11-23(12-10-22)18(26)20-13-15-5-7-16(25-4)8-6-15/h5-8H,9-14H2,1-4H3,(H,20,26)(H,21,24)
InChIKeyVTIBUTVMBUAJOR-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.60
Rot. Bonds5

About N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide (PubChem CID 9213736) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
PubChem CID9213736
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CNC(=S)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N4O2S/c1-19(2,3)21-17(24)14-22-9-11-23(12-10-22)18(26)20-13-15-5-7-16(25-4)8-6-15/h5-8H,9-14H2,1-4H3,(H,20,26)(H,21,24)
InChIKeyVTIBUTVMBUAJOR-UHFFFAOYSA-N
XLogP1.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 18280729
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561515
4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8725841
N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide
CID 41118319
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37375142
N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561480
4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 30886196

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide (CID 9213736) is N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide is COc1ccc(CNC(=S)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide?
The InChIKey is VTIBUTVMBUAJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-19(2,3)21-17(24)14-22-9-11-23(12-10-22)18(26)20-13-15-5-7-16(25-4)8-6-15/h5-8H,9-14H2,1-4H3,(H,20,26)(H,21,24).
What are the key properties of N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide has a molecular weight of 378.54 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9213736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).