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

C16H16F2N2OS2 — CID 90631895

IUPAC7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cccs1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H16F2N2OS2/c17-11-3-4-13(18)12(10-11)14-5-6-20(7-9-22-14)16(21)19-15-2-1-8-23-15/h1-4,8,10,14H,5-7,9H2,(H,19,21)
InChIKeyALJLFYOPBMUKCW-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.74
Rot. Bonds2

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

7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide (PubChem CID 90631895) has the molecular formula C16H16F2N2OS2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
PubChem CID90631895
Molecular FormulaC16H16F2N2OS2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cccs1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H16F2N2OS2/c17-11-3-4-13(18)12(10-11)14-5-6-20(7-9-22-14)16(21)19-15-2-1-8-23-15/h1-4,8,10,14H,5-7,9H2,(H,19,21)
InChIKeyALJLFYOPBMUKCW-UHFFFAOYSA-N
XLogP4.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(2,5-difluorophenyl)-N-thiophen-2-yl-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

7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90631907
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 90631580
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90631727

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide (CID 90631895) is 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide is O=C(Nc1cccs1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The InChIKey is ALJLFYOPBMUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2OS2/c17-11-3-4-13(18)12(10-11)14-5-6-20(7-9-22-14)16(21)19-15-2-1-8-23-15/h1-4,8,10,14H,5-7,9H2,(H,19,21).
What are the key properties of 7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 4.74, 2 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-thiophen-2-yl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).