2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H33F3N4OS — CID 3670383

IUPAC2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=S)NC2CCCCCCC2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H33F3N4OS/c24-23(25,26)19-11-6-7-12-20(19)28-21(31)17-29-13-8-14-30(16-15-29)22(32)27-18-9-4-2-1-3-5-10-18/h6-7,11-12,18H,1-5,8-10,13-17H2,(H,27,32)(H,28,31)
InChIKeyZWMLUVBGHKHTSU-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.64
Rot. Bonds4

About 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3670383) has the molecular formula C23H33F3N4OS and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3670383
Molecular FormulaC23H33F3N4OS
Molecular Weight470.61 g/mol
Exact Mass470.23
IUPAC Name2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=S)NC2CCCCCCC2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H33F3N4OS/c24-23(25,26)19-11-6-7-12-20(19)28-21(31)17-29-13-8-14-30(16-15-29)22(32)27-18-9-4-2-1-3-5-10-18/h6-7,11-12,18H,1-5,8-10,13-17H2,(H,27,32)(H,28,31)
InChIKeyZWMLUVBGHKHTSU-UHFFFAOYSA-N
XLogP4.64
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3866117
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
N-[1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperidin-4-yl]-3-phenylpropanamide
CID 55738569
N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836
2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3697374
2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3697380
oxalic acid;2-(4-piperidin-1-ylpiperidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 171668861

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3670383) is 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCN(C(=S)NC2CCCCCCC2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZWMLUVBGHKHTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N4OS/c24-23(25,26)19-11-6-7-12-20(19)28-21(31)17-29-13-8-14-30(16-15-29)22(32)27-18-9-4-2-1-3-5-10-18/h6-7,11-12,18H,1-5,8-10,13-17H2,(H,27,32)(H,28,31).
What are the key properties of 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 470.61 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3670383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).