3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide

C16H24FN3OS — CID 71801753

IUPAC3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide
SMILESCN(C)CC1CSCCCN1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H24FN3OS/c1-19(2)11-15-12-22-9-3-8-20(15)16(21)18-10-13-4-6-14(17)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyZQUVNFYRFQRFBX-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.40
Rot. Bonds4

About 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide

3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 71801753) has the molecular formula C16H24FN3OS and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide
PubChem CID71801753
Molecular FormulaC16H24FN3OS
Molecular Weight325.45 g/mol
Exact Mass325.16
IUPAC Name3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide
SMILESCN(C)CC1CSCCCN1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H24FN3OS/c1-19(2)11-15-12-22-9-3-8-20(15)16(21)18-10-13-4-6-14(17)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyZQUVNFYRFQRFBX-UHFFFAOYSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-Fluorophenyl)methyl]-2-[(4-methylpiperidin-1-YL)methyl]azepane-1-carboxamide
CID 124042361
(4S)-1-(2-methylsulfanylethyl)-4-phenylimidazolidin-2-one
CID 155543700
N-[(4-Fluorophenyl)methyl]-2-(thiophen-2-YL)azepane-1-carboxamide
CID 22586943
2-(4-Fluorophenyl)-5-methyl-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazolidin-4-one
CID 24715263
1-(2-(Dimethylamino)-2-(thiophen-3-yl)ethyl)-3-(4-fluorobenzyl)urea
CID 42954131
3-Tert-butyl-1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea
CID 46137465
N-(2-fluorobenzyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798104
1-[[4-[(Dimethylamino)methyl]phenyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71920209
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 71971902
N-(p-fluorophenyl)methyl-(S)-7-phenyl-1,4-thiazepane-4-carboxamide
CID 99903870
4-(4-fluorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720161
4-benzyl-N-(3-methylsulfanylpropyl)piperazine-1-carboxamide
CID 172437883

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide (CID 71801753) is 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide is CN(C)CC1CSCCCN1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is ZQUVNFYRFQRFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3OS/c1-19(2)11-15-12-22-9-3-8-20(15)16(21)18-10-13-4-6-14(17)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,18,21).
What are the key properties of 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide?
3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 71801753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).