(3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C27H28N4O4S — CID 93137954

About (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137954) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137954
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2[C@@H](C(=O)NCc3ccccn3)COC23CCN(C(=O)c2cccs2)CC3)cc1
• InChI: InChI=1S/C27H28N4O4S/c1-19-7-9-20(10-8-19)25(33)31-22(24(32)29-17-21-5-2-3-13-28-21)18-35-27(31)11-14-30(15-12-27)26(34)23-6-4-16-36-23/h2-10,13,16,22H,11-12,14-15,17-18H2,1H3,(H,29,32)/t22-/m1/s1
• InChIKey: IEPZXCDMUUJPDF-JOCHJYFZSA-N
• XLogP: 3.24
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137954) is (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1ccc(C(=O)N2[C@@H](C(=O)NCc3ccccn3)COC23CCN(C(=O)c2cccs2)CC3)cc1.

What is the InChIKey of (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is IEPZXCDMUUJPDF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-19-7-9-20(10-8-19)25(33)31-22(24(32)29-17-21-5-2-3-13-28-21)18-35-27(31)11-14-30(15-12-27)26(34)23-6-4-16-36-23/h2-10,13,16,22H,11-12,14-15,17-18H2,1H3,(H,29,32)/t22-/m1/s1.

What are the key properties of (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).