(3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C29H31N3O4S — CID 93138070

About (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138070) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93138070
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2[C@@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)Cc2cccs2)CC3)cc1
• InChI: InChI=1S/C29H31N3O4S/c1-21-9-11-23(12-10-21)28(35)32-25(27(34)30-19-22-6-3-2-4-7-22)20-36-29(32)13-15-31(16-14-29)26(33)18-24-8-5-17-37-24/h2-12,17,25H,13-16,18-20H2,1H3,(H,30,34)/t25-/m1/s1
• InChIKey: CINKBCWKOBEQTC-RUZDIDTESA-N
• XLogP: 3.78
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138070) is (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1ccc(C(=O)N2[C@@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)Cc2cccs2)CC3)cc1.

What is the InChIKey of (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is CINKBCWKOBEQTC-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-21-9-11-23(12-10-21)28(35)32-25(27(34)30-19-22-6-3-2-4-7-22)20-36-29(32)13-15-31(16-14-29)26(33)18-24-8-5-17-37-24/h2-12,17,25H,13-16,18-20H2,1H3,(H,30,34)/t25-/m1/s1.

What are the key properties of (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).