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

C17H16ClN5O3S2 — CID 74222423

IUPAC(5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-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(-c3cncc(-c4ncco4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H16ClN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/m0/s1
InChIKeyQKWBNNWMPUSPAD-KRWDZBQOSA-N
MW437.93 g/mol
LogP2.92
Rot. Bonds3

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

(5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222423) has the molecular formula C17H16ClN5O3S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-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-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222423
Molecular FormulaC17H16ClN5O3S2
Molecular Weight437.93 g/mol
Exact Mass437.04
IUPAC Name(5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-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(-c3cncc(-c4ncco4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H16ClN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/m0/s1
InChIKeyQKWBNNWMPUSPAD-KRWDZBQOSA-N
XLogP2.92
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-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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Launch Full Analysis

Related Compounds

(5S)-5-[3-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222422
(5S)-5-[3-fluoro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424750
(5S)-5-[3-chloro-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776164
(5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74221827
(5S)-5-[3-chloro-5-[3-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222421
(5S)-5-[3-chloro-5-[3-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222503
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222596
(5S)-5-[3-fluoro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222597
(5S)-2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222680
(5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222959
(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095110
(5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419919

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-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-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222423) is (5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-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-[5-(1,3-oxazol-2-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-[5-(1,3-oxazol-2-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(-c3cncc(-c4ncco4)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is QKWBNNWMPUSPAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16ClN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 437.93 g/mol, XLogP of 2.92, 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-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).