7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile

C17H20N4O3S — CID 167805481

IUPAC7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NC(C)C(=O)N2CCS(=O)(=O)CC2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H20N4O3S/c1-11-3-4-14(16-15(11)13(9-18)10-19-16)20-12(2)17(22)21-5-7-25(23,24)8-6-21/h3-4,10,12,19-20H,5-8H2,1-2H3
InChIKeyOIIBCVYXOFHHBC-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.41
Rot. Bonds3

About 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile

7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile (PubChem CID 167805481) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile
PubChem CID167805481
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NC(C)C(=O)N2CCS(=O)(=O)CC2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H20N4O3S/c1-11-3-4-14(16-15(11)13(9-18)10-19-16)20-12(2)17(22)21-5-7-25(23,24)8-6-21/h3-4,10,12,19-20H,5-8H2,1-2H3
InChIKeyOIIBCVYXOFHHBC-UHFFFAOYSA-N
XLogP1.41
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile (CID 167805481) is 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile is Cc1ccc(NC(C)C(=O)N2CCS(=O)(=O)CC2)c2[nH]cc(C#N)c12.
What is the InChIKey of 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile?
The InChIKey is OIIBCVYXOFHHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-3-4-14(16-15(11)13(9-18)10-19-16)20-12(2)17(22)21-5-7-25(23,24)8-6-21/h3-4,10,12,19-20H,5-8H2,1-2H3.
What are the key properties of 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile?
7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 167805481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).