5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C34H41N3O5S2 — CID 122545399

IUPAC5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(CN5CCS(=O)(=O)CC5)ccc4C)ccc32)cc1
InChIInChI=1S/C34H41N3O5S2/c1-3-44(41,42)29-11-8-26(9-12-29)22-35-33(38)37-24-34(14-4-5-15-34)31-21-28(10-13-32(31)37)30-20-27(7-6-25(30)2)23-36-16-18-43(39,40)19-17-36/h6-13,20-21H,3-5,14-19,22-24H2,1-2H3,(H,35,38)
InChIKeyKTMWAUTWDDBNEC-UHFFFAOYSA-N
MW635.85 g/mol
LogP5.23
Rot. Bonds7

About 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545399) has the molecular formula C34H41N3O5S2 and a molecular weight of 635.85 g/mol. Its IUPAC name is 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545399
Molecular FormulaC34H41N3O5S2
Molecular Weight635.85 g/mol
Exact Mass635.25
IUPAC Name5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(CN5CCS(=O)(=O)CC5)ccc4C)ccc32)cc1
InChIInChI=1S/C34H41N3O5S2/c1-3-44(41,42)29-11-8-26(9-12-29)22-35-33(38)37-24-34(14-4-5-15-34)31-21-28(10-13-32(31)37)30-20-27(7-6-25(30)2)23-36-16-18-43(39,40)19-17-36/h6-13,20-21H,3-5,14-19,22-24H2,1-2H3,(H,35,38)
InChIKeyKTMWAUTWDDBNEC-UHFFFAOYSA-N
XLogP5.23
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545399) is 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(CN5CCS(=O)(=O)CC5)ccc4C)ccc32)cc1.
What is the InChIKey of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is KTMWAUTWDDBNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S2/c1-3-44(41,42)29-11-8-26(9-12-29)22-35-33(38)37-24-34(14-4-5-15-34)31-21-28(10-13-32(31)37)30-20-27(7-6-25(30)2)23-36-16-18-43(39,40)19-17-36/h6-13,20-21H,3-5,14-19,22-24H2,1-2H3,(H,35,38).
What are the key properties of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 635.85 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).