(8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C29H25N5O7S — CID 170962498

About (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170962498) has the molecular formula C29H25N5O7S and a molecular weight of 587.61 g/mol. Its IUPAC name is (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170962498
• Molecular Formula: C29H25N5O7S
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.15
• IUPAC Name: (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1nc3cnccc3o1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2
• InChI: InChI=1S/C29H25N5O7S/c35-26(15-32-27(36)17-5-6-24-22(11-17)40-21-3-1-2-4-23(21)42-24)34-16-29(38-9-10-39-29)12-19(34)28(37)31-14-25-33-18-13-30-8-7-20(18)41-25/h1-8,11,13,19H,9-10,12,14-16H2,(H,31,37)(H,32,36)/t19-/m0/s1
• InChIKey: NSFVFTUDJJMJSY-IBGZPJMESA-N
• XLogP: 2.87
• TPSA: 145.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170962498) is (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1nc3cnccc3o1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2.

What is the InChIKey of (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is NSFVFTUDJJMJSY-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25N5O7S/c35-26(15-32-27(36)17-5-6-24-22(11-17)40-21-3-1-2-4-23(21)42-24)34-16-29(38-9-10-39-29)12-19(34)28(37)31-14-25-33-18-13-30-8-7-20(18)41-25/h1-8,11,13,19H,9-10,12,14-16H2,(H,31,37)(H,32,36)/t19-/m0/s1.

What are the key properties of (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 587.61 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170962498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).