2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C16H23BrN2O5S2 — CID 23402080

IUPAC2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(C[C@]1(c2ccc(Br)s2)CCNCCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C16H23BrN2O5S2/c17-13-5-4-12(25-13)16(6-7-18-8-10-26(16,21)22)11-14(20)19-24-15-3-1-2-9-23-15/h4-5,15,18H,1-3,6-11H2,(H,19,20)/t15?,16-/m0/s1
InChIKeyHVBCHVLCYGWLBP-LYKKTTPLSA-N
MW467.41 g/mol
LogP2.08
Rot. Bonds5

About 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 23402080) has the molecular formula C16H23BrN2O5S2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID23402080
Molecular FormulaC16H23BrN2O5S2
Molecular Weight467.41 g/mol
Exact Mass466.02
IUPAC Name2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(C[C@]1(c2ccc(Br)s2)CCNCCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C16H23BrN2O5S2/c17-13-5-4-12(25-13)16(6-7-18-8-10-26(16,21)22)11-14(20)19-24-15-3-1-2-9-23-15/h4-5,15,18H,1-3,6-11H2,(H,19,20)/t15?,16-/m0/s1
InChIKeyHVBCHVLCYGWLBP-LYKKTTPLSA-N
XLogP2.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 22277122
9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 23401999
2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276521
2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 10211247
2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22277034
2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276855
2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276974
2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402027
2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276686
2-[7-[5-(3-aminophenyl)thiophen-2-yl]-4-benzoyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276469
2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 10167658
2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402026

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 23402080) is 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is O=C(C[C@]1(c2ccc(Br)s2)CCNCCS1(=O)=O)NOC1CCCCO1.
What is the InChIKey of 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is HVBCHVLCYGWLBP-LYKKTTPLSA-N. The full InChI is InChI=1S/C16H23BrN2O5S2/c17-13-5-4-12(25-13)16(6-7-18-8-10-26(16,21)22)11-14(20)19-24-15-3-1-2-9-23-15/h4-5,15,18H,1-3,6-11H2,(H,19,20)/t15?,16-/m0/s1.
What are the key properties of 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 467.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 23402080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).