(5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C20H19ClN4O4S2 — CID 89419919

IUPAC(5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cncc(-c4ncco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C20H19ClN4O4S2/c1-19(11-31(26,27)20(18(22)25-19)2-4-28-10-20)16-14(21)7-15(30-16)12-6-13(9-23-8-12)17-24-3-5-29-17/h3,5-9H,2,4,10-11H2,1H3,(H2,22,25)/t19-,20-/m0/s1
InChIKeyUZFBWJUQLKQDLI-PMACEKPBSA-N
MW478.98 g/mol
LogP3.28
Rot. Bonds3

About (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

(5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 89419919) has the molecular formula C20H19ClN4O4S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID89419919
Molecular FormulaC20H19ClN4O4S2
Molecular Weight478.98 g/mol
Exact Mass478.05
IUPAC Name(5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cncc(-c4ncco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C20H19ClN4O4S2/c1-19(11-31(26,27)20(18(22)25-19)2-4-28-10-20)16-14(21)7-15(30-16)12-6-13(9-23-8-12)17-24-3-5-29-17/h3,5-9H,2,4,10-11H2,1H3,(H2,22,25)/t19-,20-/m0/s1
InChIKeyUZFBWJUQLKQDLI-PMACEKPBSA-N
XLogP3.28
TPSA120.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine with MolForge

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Launch Full Analysis

Related Compounds

(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
(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-[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-[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
(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
(5S,8S)-8-[3-chloro-5-[2-(furan-3-yl)-4-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419896
(5R,8S)-8-[3-chloro-5-[2-(furan-3-yl)-4-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419921
(5R,8S)-8-[3-chloro-5-[2-(furan-2-yl)-4-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419922
(5S,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 89419937
(5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424751

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 89419919) is (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2sc(-c3cncc(-c4ncco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1.
What is the InChIKey of (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is UZFBWJUQLKQDLI-PMACEKPBSA-N. The full InChI is InChI=1S/C20H19ClN4O4S2/c1-19(11-31(26,27)20(18(22)25-19)2-4-28-10-20)16-14(21)7-15(30-16)12-6-13(9-23-8-12)17-24-3-5-29-17/h3,5-9H,2,4,10-11H2,1H3,(H2,22,25)/t19-,20-/m0/s1.
What are the key properties of (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 478.98 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 89419919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).