2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine

C18H22ClN5O2S — CID 148614261

IUPAC2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine
SMILESNC=C(/C=N/CCCN1CCS(=O)(=O)CC1)c1cnc2ccc(Cl)nc2c1
InChIInChI=1S/C18H22ClN5O2S/c19-18-3-2-16-17(23-18)10-14(13-22-16)15(11-20)12-21-4-1-5-24-6-8-27(25,26)9-7-24/h2-3,10-13H,1,4-9,20H2/b15-11?,21-12+
InChIKeyMFMJXBNJFXDFQO-XKUWLGOASA-N
MW407.93 g/mol
LogP1.77
Rot. Bonds6

About 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine

2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine (PubChem CID 148614261) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine.

Molecular Properties

Compound Name2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine
PubChem CID148614261
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine
SMILESNC=C(/C=N/CCCN1CCS(=O)(=O)CC1)c1cnc2ccc(Cl)nc2c1
InChIInChI=1S/C18H22ClN5O2S/c19-18-3-2-16-17(23-18)10-14(13-22-16)15(11-20)12-21-4-1-5-24-6-8-27(25,26)9-7-24/h2-3,10-13H,1,4-9,20H2/b15-11?,21-12+
InChIKeyMFMJXBNJFXDFQO-XKUWLGOASA-N
XLogP1.77
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine?
The IUPAC name of 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine (CID 148614261) is 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine.
What is the SMILES notation for 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine?
The canonical SMILES for 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine is NC=C(/C=N/CCCN1CCS(=O)(=O)CC1)c1cnc2ccc(Cl)nc2c1.
What is the InChIKey of 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine?
The InChIKey is MFMJXBNJFXDFQO-XKUWLGOASA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c19-18-3-2-16-17(23-18)10-14(13-22-16)15(11-20)12-21-4-1-5-24-6-8-27(25,26)9-7-24/h2-3,10-13H,1,4-9,20H2/b15-11?,21-12+.
What are the key properties of 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine?
2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine has a molecular weight of 407.93 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine is sourced from PubChem (CID 148614261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).