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

C30H31N3O7S3 — CID 23402047

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

N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (PubChem CID 23402047) has the molecular formula C30H31N3O7S3 and a molecular weight of 641.79 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.

Molecular Properties

• Compound Name: N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
• PubChem CID: 23402047
• Molecular Formula: C30H31N3O7S3
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.13
• IUPAC Name: N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
• SMILES: O=C(C[C@]1(c2ccc(-c3ccc(-c4cnco4)cc3)s2)CCN(C(=O)c2cccs2)CCS1(=O)=O)NOC1CCCCO1
• InChI: InChI=1S/C30H31N3O7S3/c34-27(32-40-28-5-1-2-15-38-28)18-30(12-13-33(14-17-43(30,36)37)29(35)25-4-3-16-41-25)26-11-10-24(42-26)22-8-6-21(7-9-22)23-19-31-20-39-23/h3-4,6-11,16,19-20,28H,1-2,5,12-15,17-18H2,(H,32,34)/t28?,30-/m0/s1
• InChIKey: URTQGKASRDYPQV-TXDWVUBVSA-N
• XLogP: 5.25
• TPSA: 128.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?

The IUPAC name of N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (CID 23402047) is N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.

What is the SMILES notation for N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?

The canonical SMILES for N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is O=C(C[C@]1(c2ccc(-c3ccc(-c4cnco4)cc3)s2)CCN(C(=O)c2cccs2)CCS1(=O)=O)NOC1CCCCO1.

What is the InChIKey of N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?

The InChIKey is URTQGKASRDYPQV-TXDWVUBVSA-N. The full InChI is InChI=1S/C30H31N3O7S3/c34-27(32-40-28-5-1-2-15-38-28)18-30(12-13-33(14-17-43(30,36)37)29(35)25-4-3-16-41-25)26-11-10-24(42-26)22-8-6-21(7-9-22)23-19-31-20-39-23/h3-4,6-11,16,19-20,28H,1-2,5,12-15,17-18H2,(H,32,34)/t28?,30-/m0/s1.

What are the key properties of N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?

N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide has a molecular weight of 641.79 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is sourced from PubChem (CID 23402047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).