7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide

C15H21FN2O2S — CID 90630383

IUPAC7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
SMILESCOCCNC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H21FN2O2S/c1-20-10-7-17-15(19)18-8-6-14(21-11-9-18)12-4-2-3-5-13(12)16/h2-5,14H,6-11H2,1H3,(H,17,19)
InChIKeyPKSBPNNPGNRBMN-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.66
Rot. Bonds4

About 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide

7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90630383) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90630383
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
SMILESCOCCNC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H21FN2O2S/c1-20-10-7-17-15(19)18-8-6-14(21-11-9-18)12-4-2-3-5-13(12)16/h2-5,14H,6-11H2,1H3,(H,17,19)
InChIKeyPKSBPNNPGNRBMN-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorobenzyl)thio]-N-(2-methoxyethyl)propanamide
CID 3236068
1-((3-Methoxytetrahydrothiophen-3-yl)methyl)-3-phenethylurea
CID 71804940
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 71855699
1-(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 90630071
Ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 90630162
N-ethyl-7-(o-tolyl)-1,4-thiazepane-4-carboxamide
CID 90631422
N-2-methoxyethyl-(R)-3-(p-fluorophenyl)-1-azepanecarboxamide
CID 99873301
Morpholino(7-(o-tolyl)-1,4-thiazepan-4-yl)methanone
CID 90631434
4-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 16370532
1-[2-(2,3-Difluorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 72017132
N-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 4787595
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 38005249

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide (CID 90630383) is 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide is COCCNC(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is PKSBPNNPGNRBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-20-10-7-17-15(19)18-8-6-14(21-11-9-18)12-4-2-3-5-13(12)16/h2-5,14H,6-11H2,1H3,(H,17,19).
What are the key properties of 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 312.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90630383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).