4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C20H20ClN5O5S — CID 136620503

IUPAC4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)C(=O)N(CCN1CCS(=O)(=O)CC1)C2=O)c1c(Cl)cc[nH]c1=O
InChIInChI=1S/C20H20ClN5O5S/c21-15-3-4-23-18(27)16(15)17(22)24-12-1-2-13-14(11-12)20(29)26(19(13)28)6-5-25-7-9-32(30,31)10-8-25/h1-4,11H,5-10H2,(H2,22,24)(H,23,27)
InChIKeyCLWKJBDSGCHWFD-UHFFFAOYSA-N
MW477.93 g/mol
LogP0.39
Rot. Bonds5

About 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136620503) has the molecular formula C20H20ClN5O5S and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136620503
Molecular FormulaC20H20ClN5O5S
Molecular Weight477.93 g/mol
Exact Mass477.09
IUPAC Name4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)C(=O)N(CCN1CCS(=O)(=O)CC1)C2=O)c1c(Cl)cc[nH]c1=O
InChIInChI=1S/C20H20ClN5O5S/c21-15-3-4-23-18(27)16(15)17(22)24-12-1-2-13-14(11-12)20(29)26(19(13)28)6-5-25-7-9-32(30,31)10-8-25/h1-4,11H,5-10H2,(H2,22,24)(H,23,27)
InChIKeyCLWKJBDSGCHWFD-UHFFFAOYSA-N
XLogP0.39
TPSA146.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136620503) is 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)C(=O)N(CCN1CCS(=O)(=O)CC1)C2=O)c1c(Cl)cc[nH]c1=O.
What is the InChIKey of 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is CLWKJBDSGCHWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S/c21-15-3-4-23-18(27)16(15)17(22)24-12-1-2-13-14(11-12)20(29)26(19(13)28)6-5-25-7-9-32(30,31)10-8-25/h1-4,11H,5-10H2,(H2,22,24)(H,23,27).
What are the key properties of 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 477.93 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136620503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).