N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide

C27H29FN4O2S — CID 3783930

IUPACN-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C27H29FN4O2S/c28-22-7-9-23(10-8-22)29-26(33)19-31-15-4-16-32(18-17-31)27(35)30-24-11-13-25(14-12-24)34-20-21-5-2-1-3-6-21/h1-3,5-14H,4,15-20H2,(H,29,33)(H,30,35)
InChIKeyOCORTAHJSYVIOJ-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.75
Rot. Bonds7

About N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 3783930) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
PubChem CID3783930
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC NameN-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C27H29FN4O2S/c28-22-7-9-23(10-8-22)29-26(33)19-31-15-4-16-32(18-17-31)27(35)30-24-11-13-25(14-12-24)34-20-21-5-2-1-3-6-21/h1-3,5-14H,4,15-20H2,(H,29,33)(H,30,35)
InChIKeyOCORTAHJSYVIOJ-UHFFFAOYSA-N
XLogP4.75
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.75
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-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3866117
N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3729037
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944
N-(4-fluorophenyl)-2-[4-[5-(phenoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetamide
CID 17439081
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
2-(4-aminopiperidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119907132
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-(azepan-1-yl)-N-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetamide
CID 139794434
3-(4-fluoroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109037756
3-(4-ethylpiperazin-1-yl)-3-oxo-N-(4-phenylmethoxyphenyl)propanamide
CID 108944636
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 16597782
2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021981

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide (CID 3783930) is N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is OCORTAHJSYVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c28-22-7-9-23(10-8-22)29-26(33)19-31-15-4-16-32(18-17-31)27(35)30-24-11-13-25(14-12-24)34-20-21-5-2-1-3-6-21/h1-3,5-14H,4,15-20H2,(H,29,33)(H,30,35).
What are the key properties of N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3783930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).