(5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C18H22ClN5O3S2 — CID 118424765

IUPAC(5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(N4CCOCC4)nc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H22ClN5O3S2/c1-18(11-29(25,26)23(2)17(20)22-18)16-13(19)9-14(28-16)12-3-4-15(21-10-12)24-5-7-27-8-6-24/h3-4,9-10H,5-8,11H2,1-2H3,(H2,20,22)/t18-/m0/s1
InChIKeyXFOUKBFQMFOWRE-SFHVURJKSA-N
MW455.99 g/mol
LogP2.11
Rot. Bonds3

About (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424765) has the molecular formula C18H22ClN5O3S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424765
Molecular FormulaC18H22ClN5O3S2
Molecular Weight455.99 g/mol
Exact Mass455.09
IUPAC Name(5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(N4CCOCC4)nc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H22ClN5O3S2/c1-18(11-29(25,26)23(2)17(20)22-18)16-13(19)9-14(28-16)12-3-4-15(21-10-12)24-5-7-27-8-6-24/h3-4,9-10H,5-8,11H2,1-2H3,(H2,20,22)/t18-/m0/s1
InChIKeyXFOUKBFQMFOWRE-SFHVURJKSA-N
XLogP2.11
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424765) is (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3ccc(N4CCOCC4)nc3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is XFOUKBFQMFOWRE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22ClN5O3S2/c1-18(11-29(25,26)23(2)17(20)22-18)16-13(19)9-14(28-16)12-3-4-15(21-10-12)24-5-7-27-8-6-24/h3-4,9-10H,5-8,11H2,1-2H3,(H2,20,22)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 455.99 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 118424765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).