N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide

C25H30N4O4S3 — CID 59135738

About N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide

N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 59135738) has the molecular formula C25H30N4O4S3 and a molecular weight of 546.74 g/mol. Its IUPAC name is N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
• PubChem CID: 59135738
• Molecular Formula: C25H30N4O4S3
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.14
• IUPAC Name: N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
• SMILES: CN(c1cccc2cc(C3=NCC(C)(CN4CCC5(CC4)OCCO5)S3)[nH]c12)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C25H30N4O4S3/c1-24(17-29-10-8-25(9-11-29)32-12-13-33-25)16-26-23(35-24)19-15-18-5-3-6-20(22(18)27-19)28(2)36(30,31)21-7-4-14-34-21/h3-7,14-15,27H,8-13,16-17H2,1-2H3
• InChIKey: CCHMXLFPKURHGE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 87.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?

The IUPAC name of N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (CID 59135738) is N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?

The canonical SMILES for N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide is CN(c1cccc2cc(C3=NCC(C)(CN4CCC5(CC4)OCCO5)S3)[nH]c12)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?

The InChIKey is CCHMXLFPKURHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S3/c1-24(17-29-10-8-25(9-11-29)32-12-13-33-25)16-26-23(35-24)19-15-18-5-3-6-20(22(18)27-19)28(2)36(30,31)21-7-4-14-34-21/h3-7,14-15,27H,8-13,16-17H2,1-2H3.

What are the key properties of N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?

N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 546.74 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59135738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).