2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C33H34ClN3O8S2 — CID 22277040

IUPAC2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C33H34ClN3O8S2/c1-42-26-18-24(34)9-10-25(26)32(39)37-14-13-33(47(40,41)17-15-37,19-30(38)36-45-31-4-2-3-16-43-31)29-12-11-28(46-29)23-7-5-22(6-8-23)27-20-35-21-44-27/h5-12,18,20-21,31H,2-4,13-17,19H2,1H3,(H,36,38)
InChIKeyOHSPXORKHGHHQY-UHFFFAOYSA-N
MW700.24 g/mol
LogP5.85
Rot. Bonds9

About 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22277040) has the molecular formula C33H34ClN3O8S2 and a molecular weight of 700.24 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22277040
Molecular FormulaC33H34ClN3O8S2
Molecular Weight700.24 g/mol
Exact Mass699.15
IUPAC Name2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C33H34ClN3O8S2/c1-42-26-18-24(34)9-10-25(26)32(39)37-14-13-33(47(40,41)17-15-37,19-30(38)36-45-31-4-2-3-16-43-31)29-12-11-28(46-29)23-7-5-22(6-8-23)27-20-35-21-44-27/h5-12,18,20-21,31H,2-4,13-17,19H2,1H3,(H,36,38)
InChIKeyOHSPXORKHGHHQY-UHFFFAOYSA-N
XLogP5.85
TPSA137.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.24
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22277040) is 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is COc1cc(Cl)ccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is OHSPXORKHGHHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O8S2/c1-42-26-18-24(34)9-10-25(26)32(39)37-14-13-33(47(40,41)17-15-37,19-30(38)36-45-31-4-2-3-16-43-31)29-12-11-28(46-29)23-7-5-22(6-8-23)27-20-35-21-44-27/h5-12,18,20-21,31H,2-4,13-17,19H2,1H3,(H,36,38).
What are the key properties of 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 700.24 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22277040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).