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

C17H18F2N2OS2 — CID 90631907

IUPAC7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1cccs1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H18F2N2OS2/c18-12-3-4-15(19)14(10-12)16-5-6-21(7-9-24-16)17(22)20-11-13-2-1-8-23-13/h1-4,8,10,16H,5-7,9,11H2,(H,20,22)
InChIKeyIVOFDXABKZXPBV-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.42
Rot. Bonds3

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

7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90631907) has the molecular formula C17H18F2N2OS2 and a molecular weight of 368.47 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90631907
Molecular FormulaC17H18F2N2OS2
Molecular Weight368.47 g/mol
Exact Mass368.08
IUPAC Name7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1cccs1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H18F2N2OS2/c18-12-3-4-15(19)14(10-12)16-5-6-21(7-9-24-16)17(22)20-11-13-2-1-8-23-13/h1-4,8,10,16H,5-7,9,11H2,(H,20,22)
InChIKeyIVOFDXABKZXPBV-UHFFFAOYSA-N
XLogP4.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90631895
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
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]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 90631580
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90631907) is 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide is O=C(NCc1cccs1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is IVOFDXABKZXPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS2/c18-12-3-4-15(19)14(10-12)16-5-6-21(7-9-24-16)17(22)20-11-13-2-1-8-23-13/h1-4,8,10,16H,5-7,9,11H2,(H,20,22).
What are the key properties of 7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide?
7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 368.47 g/mol, XLogP of 4.42, 3 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-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).