(5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C20H22N4O3S — CID 97396100

About (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

(5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 97396100) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 97396100
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: O=C(NCc1ccncc1)C1=NO[C@@]2(CCCN(C(=O)Cc3cccs3)C2)C1
• InChI: InChI=1S/C20H22N4O3S/c25-18(11-16-3-1-10-28-16)24-9-2-6-20(14-24)12-17(23-27-20)19(26)22-13-15-4-7-21-8-5-15/h1,3-5,7-8,10H,2,6,9,11-14H2,(H,22,26)/t20-/m0/s1
• InChIKey: PNVZNOOVJMKBSA-FQEVSTJZSA-N
• XLogP: 2.14
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 97396100) is (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is O=C(NCc1ccncc1)C1=NO[C@@]2(CCCN(C(=O)Cc3cccs3)C2)C1.

What is the InChIKey of (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is PNVZNOOVJMKBSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-18(11-16-3-1-10-28-16)24-9-2-6-20(14-24)12-17(23-27-20)19(26)22-13-15-4-7-21-8-5-15/h1,3-5,7-8,10H,2,6,9,11-14H2,(H,22,26)/t20-/m0/s1.

What are the key properties of (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

(5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 97396100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).