2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C22H26BrN3O6S2 — CID 22277034

IUPAC2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(Br)s2)CCN(C(=O)c2cccnc2)CCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C22H26BrN3O6S2/c23-18-7-6-17(33-18)22(14-19(27)25-32-20-5-1-2-12-31-20)8-10-26(11-13-34(22,29)30)21(28)16-4-3-9-24-15-16/h3-4,6-7,9,15,20H,1-2,5,8,10-14H2,(H,25,27)
InChIKeyXVKINIXXTQFBGS-UHFFFAOYSA-N
MW572.50 g/mol
LogP3.03
Rot. Bonds6

About 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22277034) has the molecular formula C22H26BrN3O6S2 and a molecular weight of 572.50 g/mol. Its IUPAC name is 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22277034
Molecular FormulaC22H26BrN3O6S2
Molecular Weight572.50 g/mol
Exact Mass571.04
IUPAC Name2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(Br)s2)CCN(C(=O)c2cccnc2)CCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C22H26BrN3O6S2/c23-18-7-6-17(33-18)22(14-19(27)25-32-20-5-1-2-12-31-20)8-10-26(11-13-34(22,29)30)21(28)16-4-3-9-24-15-16/h3-4,6-7,9,15,20H,1-2,5,8,10-14H2,(H,25,27)
InChIKeyXVKINIXXTQFBGS-UHFFFAOYSA-N
XLogP3.03
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(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-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276974
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-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 10211247
2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276902
2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276651
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
N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
CID 87977935
3-cyclopentyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 90521330
[4-[(cyclopropylamino)methyl]-4-hydroxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 39374438

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 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) is 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(Br)s2)CCN(C(=O)c2cccnc2)CCS1(=O)=O)NOC1CCCCO1.
What is the InChIKey of 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is XVKINIXXTQFBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O6S2/c23-18-7-6-17(33-18)22(14-19(27)25-32-20-5-1-2-12-31-20)8-10-26(11-13-34(22,29)30)21(28)16-4-3-9-24-15-16/h3-4,6-7,9,15,20H,1-2,5,8,10-14H2,(H,25,27).
What are the key properties of 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 572.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22277034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).