N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide

C18H26F2N4O2S — CID 9213724

IUPACN-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C18H26F2N4O2S/c1-18(2,3)22-15(25)12-23-8-10-24(11-9-23)17(27)21-13-4-6-14(7-5-13)26-16(19)20/h4-7,16H,8-12H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyCNZRDXNCKWQQLM-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.52
Rot. Bonds5

About N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide (PubChem CID 9213724) has the molecular formula C18H26F2N4O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
PubChem CID9213724
Molecular FormulaC18H26F2N4O2S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC NameN-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C18H26F2N4O2S/c1-18(2,3)22-15(25)12-23-8-10-24(11-9-23)17(27)21-13-4-6-14(7-5-13)26-16(19)20/h4-7,16H,8-12H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyCNZRDXNCKWQQLM-UHFFFAOYSA-N
XLogP2.52
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.52
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

N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561515
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 9131152
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561480
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
4-[2-(cyclopropylamino)-2-oxoethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 86987372
2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 34435186
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218517
N-[4-(difluoromethoxy)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 8932791
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide (CID 9213724) is N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide?
The InChIKey is CNZRDXNCKWQQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2S/c1-18(2,3)22-15(25)12-23-8-10-24(11-9-23)17(27)21-13-4-6-14(7-5-13)26-16(19)20/h4-7,16H,8-12H2,1-3H3,(H,21,27)(H,22,25).
What are the key properties of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.52, 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-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9213724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).