N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide

C20H21N3O4S — CID 168925488

About N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide

N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide (PubChem CID 168925488) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide
• PubChem CID: 168925488
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide
• SMILES: CC(C)Oc1cc(-c2cnc(NC(=O)C3CC4(C3)OCCO4)s2)ccc1C#N
• InChI: InChI=1S/C20H21N3O4S/c1-12(2)27-16-7-13(3-4-14(16)10-21)17-11-22-19(28-17)23-18(24)15-8-20(9-15)25-5-6-26-20/h3-4,7,11-12,15H,5-6,8-9H2,1-2H3,(H,22,23,24)
• InChIKey: ZJHWMZKWRSRJDJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide?

The IUPAC name of N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide (CID 168925488) is N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide.

What is the SMILES notation for N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide?

The canonical SMILES for N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide is CC(C)Oc1cc(-c2cnc(NC(=O)C3CC4(C3)OCCO4)s2)ccc1C#N.

What is the InChIKey of N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide?

The InChIKey is ZJHWMZKWRSRJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)27-16-7-13(3-4-14(16)10-21)17-11-22-19(28-17)23-18(24)15-8-20(9-15)25-5-6-26-20/h3-4,7,11-12,15H,5-6,8-9H2,1-2H3,(H,22,23,24).

What are the key properties of N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide?

N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-5,8-dioxaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 168925488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).