7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide

C15H20F2N2O2S — CID 90631921

IUPAC7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
SMILESCOCCNC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H20F2N2O2S/c1-21-8-5-18-15(20)19-6-4-14(22-9-7-19)12-10-11(16)2-3-13(12)17/h2-3,10,14H,4-9H2,1H3,(H,18,20)
InChIKeyCXVAFRRXQIPUFU-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.80
Rot. Bonds4

About 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide

7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90631921) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90631921
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
SMILESCOCCNC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H20F2N2O2S/c1-21-8-5-18-15(20)19-6-4-14(22-9-7-19)12-10-11(16)2-3-13(12)17/h2-3,10,14H,4-9H2,1H3,(H,18,20)
InChIKeyCXVAFRRXQIPUFU-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-fluorobenzyl)thio]-N-(2-methoxyethyl)propanamide
CID 3236068
1-((3-Methoxytetrahydrothiophen-3-yl)methyl)-3-phenethylurea
CID 71804940
1-(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 90630071
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
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 38005249
1-[2-(2-fluorophenyl)ethyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 38360498
1-[2-(2-fluorophenyl)ethyl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 38360502
1-[2-(2-Fluorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47133652

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide (CID 90631921) is 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide is COCCNC(=O)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is CXVAFRRXQIPUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c1-21-8-5-18-15(20)19-6-4-14(22-9-7-19)12-10-11(16)2-3-13(12)17/h2-3,10,14H,4-9H2,1H3,(H,18,20).
What are the key properties of 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide?
7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 330.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).