6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine

C18H20ClN7O2S — CID 66777217

IUPAC6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(c1nc(N)nc(N)n1)c1cc2cccc(Cl)c2nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H20ClN7O2S/c1-10(15-23-17(20)25-18(21)24-15)12-9-11-3-2-4-13(19)14(11)22-16(12)26-5-7-29(27,28)8-6-26/h2-4,9-10H,5-8H2,1H3,(H4,20,21,23,24,25)
InChIKeyFSKSFVCNIRUGJF-UHFFFAOYSA-N
MW433.93 g/mol
LogP1.62
Rot. Bonds3

About 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine

6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 66777217) has the molecular formula C18H20ClN7O2S and a molecular weight of 433.93 g/mol. Its IUPAC name is 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID66777217
Molecular FormulaC18H20ClN7O2S
Molecular Weight433.93 g/mol
Exact Mass433.11
IUPAC Name6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(c1nc(N)nc(N)n1)c1cc2cccc(Cl)c2nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H20ClN7O2S/c1-10(15-23-17(20)25-18(21)24-15)12-9-11-3-2-4-13(19)14(11)22-16(12)26-5-7-29(27,28)8-6-26/h2-4,9-10H,5-8H2,1H3,(H4,20,21,23,24,25)
InChIKeyFSKSFVCNIRUGJF-UHFFFAOYSA-N
XLogP1.62
TPSA140.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine (CID 66777217) is 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine is CC(c1nc(N)nc(N)n1)c1cc2cccc(Cl)c2nc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is FSKSFVCNIRUGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O2S/c1-10(15-23-17(20)25-18(21)24-15)12-9-11-3-2-4-13(19)14(11)22-16(12)26-5-7-29(27,28)8-6-26/h2-4,9-10H,5-8H2,1H3,(H4,20,21,23,24,25).
What are the key properties of 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 433.93 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66777217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).