N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

C33H36N4O7S2 — CID 22276779

About N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 22276779) has the molecular formula C33H36N4O7S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
• PubChem CID: 22276779
• Molecular Formula: C33H36N4O7S2
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.20
• IUPAC Name: N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
• SMILES: O=C(CC1(c2ccc(-c3ccc(-c4cnco4)cc3)s2)CCN(C(=O)NCc2ccccc2)CCS1(=O)=O)NOC1CCCCO1
• InChI: InChI=1S/C33H36N4O7S2/c38-30(36-44-31-8-4-5-18-42-31)20-33(29-14-13-28(45-29)26-11-9-25(10-12-26)27-22-34-23-43-27)15-16-37(17-19-46(33,40)41)32(39)35-21-24-6-2-1-3-7-24/h1-3,6-7,9-14,22-23,31H,4-5,8,15-21H2,(H,35,39)(H,36,38)
• InChIKey: QJILDBSUHKANBZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?

The IUPAC name of N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 22276779) is N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

What is the SMILES notation for N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?

The canonical SMILES for N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is O=C(CC1(c2ccc(-c3ccc(-c4cnco4)cc3)s2)CCN(C(=O)NCc2ccccc2)CCS1(=O)=O)NOC1CCCCO1.

What is the InChIKey of N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?

The InChIKey is QJILDBSUHKANBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7S2/c38-30(36-44-31-8-4-5-18-42-31)20-33(29-14-13-28(45-29)26-11-9-25(10-12-26)27-22-34-23-43-27)15-16-37(17-19-46(33,40)41)32(39)35-21-24-6-2-1-3-7-24/h1-3,6-7,9-14,22-23,31H,4-5,8,15-21H2,(H,35,39)(H,36,38).

What are the key properties of N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?

N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 664.81 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 22276779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).