N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

C21H27N3O4S — CID 46289496

About N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46289496) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
• PubChem CID: 46289496
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nc2ccc(CCC(=O)N3CCC4(CC3)OCCO4)cc2s1
• InChI: InChI=1S/C21H27N3O4S/c1-2-3-18(25)23-20-22-16-6-4-15(14-17(16)29-20)5-7-19(26)24-10-8-21(9-11-24)27-12-13-28-21/h4,6,14H,2-3,5,7-13H2,1H3,(H,22,23,25)
• InChIKey: LLGMEZWPJMFBRA-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The IUPAC name of N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (CID 46289496) is N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.

What is the SMILES notation for N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The canonical SMILES for N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(CCC(=O)N3CCC4(CC3)OCCO4)cc2s1.

What is the InChIKey of N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The InChIKey is LLGMEZWPJMFBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-2-3-18(25)23-20-22-16-6-4-15(14-17(16)29-20)5-7-19(26)24-10-8-21(9-11-24)27-12-13-28-21/h4,6,14H,2-3,5,7-13H2,1H3,(H,22,23,25).

What are the key properties of N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 417.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46289496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).