N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide

C17H20N4O6S — CID 56533075

IUPACN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide
SMILESCC(NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H20N4O6S/c1-12(17(23)19-6-8-28(26,27)9-7-19)18-16(22)11-20-5-4-13-10-14(21(24)25)2-3-15(13)20/h2-5,10,12H,6-9,11H2,1H3,(H,18,22)
InChIKeyNBGHXRQWNLWMSE-UHFFFAOYSA-N
MW408.44 g/mol
LogP0.31
Rot. Bonds5

About N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide (PubChem CID 56533075) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide
PubChem CID56533075
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide
SMILESCC(NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H20N4O6S/c1-12(17(23)19-6-8-28(26,27)9-7-19)18-16(22)11-20-5-4-13-10-14(21(24)25)2-3-15(13)20/h2-5,10,12H,6-9,11H2,1H3,(H,18,22)
InChIKeyNBGHXRQWNLWMSE-UHFFFAOYSA-N
XLogP0.31
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
CID 94820065
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide
CID 52531647
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
CID 11121605
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
CID 94820383
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214999
2-[[2-(5-chloroindol-1-yl)acetyl]amino]propanoic acid
CID 53368015

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide?
The IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide (CID 56533075) is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide.
What is the SMILES notation for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide?
The canonical SMILES for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide is CC(NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide?
The InChIKey is NBGHXRQWNLWMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-12(17(23)19-6-8-28(26,27)9-7-19)18-16(22)11-20-5-4-13-10-14(21(24)25)2-3-15(13)20/h2-5,10,12H,6-9,11H2,1H3,(H,18,22).
What are the key properties of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide?
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide has a molecular weight of 408.44 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide is sourced from PubChem (CID 56533075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).