N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C19H27N3O3S — CID 119863667

IUPACN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C19H27N3O3S/c23-19(18-12-14-4-1-2-7-17(14)21-18)20-15-5-3-6-16(13-15)22-8-10-26(24,25)11-9-22/h3,5-6,13-14,17-18,21H,1-2,4,7-12H2,(H,20,23)
InChIKeyODKMOWWRCKNLGE-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.78
Rot. Bonds3

About N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119863667) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119863667
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C19H27N3O3S/c23-19(18-12-14-4-1-2-7-17(14)21-18)20-15-5-3-6-16(13-15)22-8-10-26(24,25)11-9-22/h3,5-6,13-14,17-18,21H,1-2,4,7-12H2,(H,20,23)
InChIKeyODKMOWWRCKNLGE-UHFFFAOYSA-N
XLogP1.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]cyclopentane-1-carboxamide
CID 119863659
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276622
N-[3-(phenylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119283949
N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119284193
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119899026
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119872337
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-[3-(dimethylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119262810
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119863667) is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)C1CC2CCCCC2N1.
What is the InChIKey of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ODKMOWWRCKNLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c23-19(18-12-14-4-1-2-7-17(14)21-18)20-15-5-3-6-16(13-15)22-8-10-26(24,25)11-9-22/h3,5-6,13-14,17-18,21H,1-2,4,7-12H2,(H,20,23).
What are the key properties of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119863667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).