(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

C23H21ClFN5O3S2 — CID 89095141

IUPAC(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(C2SC(c3nnc(-c4ccc(Cl)cc4)o3)=CC2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C23H21ClFN5O3S2/c1-22(12-35(31,32)23(2,21(26)28-22)17-5-3-4-10-27-17)18-15(25)11-16(34-18)20-30-29-19(33-20)13-6-8-14(24)9-7-13/h3-11,15,18H,12H2,1-2H3,(H2,26,28)/t15?,18?,22-,23-/m0/s1
InChIKeyOVHCYQBQBQJXHG-SELMJZEFSA-N
MW534.04 g/mol
LogP4.04
Rot. Bonds4

About (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (PubChem CID 89095141) has the molecular formula C23H21ClFN5O3S2 and a molecular weight of 534.04 g/mol. Its IUPAC name is (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
PubChem CID89095141
Molecular FormulaC23H21ClFN5O3S2
Molecular Weight534.04 g/mol
Exact Mass533.08
IUPAC Name(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(C2SC(c3nnc(-c4ccc(Cl)cc4)o3)=CC2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C23H21ClFN5O3S2/c1-22(12-35(31,32)23(2,21(26)28-22)17-5-3-4-10-27-17)18-15(25)11-16(34-18)20-30-29-19(33-20)13-6-8-14(24)9-7-13/h3-11,15,18H,12H2,1-2H3,(H2,26,28)/t15?,18?,22-,23-/m0/s1
InChIKeyOVHCYQBQBQJXHG-SELMJZEFSA-N
XLogP4.04
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (CID 89095141) is (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is C[C@@]1(C2SC(c3nnc(-c4ccc(Cl)cc4)o3)=CC2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1.
What is the InChIKey of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The InChIKey is OVHCYQBQBQJXHG-SELMJZEFSA-N. The full InChI is InChI=1S/C23H21ClFN5O3S2/c1-22(12-35(31,32)23(2,21(26)28-22)17-5-3-4-10-27-17)18-15(25)11-16(34-18)20-30-29-19(33-20)13-6-8-14(24)9-7-13/h3-11,15,18H,12H2,1-2H3,(H2,26,28)/t15?,18?,22-,23-/m0/s1.
What are the key properties of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine has a molecular weight of 534.04 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).