(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C14H16N4O3S — CID 130303472

IUPAC(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESN[C@H]1CC[C@H]2[C@H](C1)OC(=O)N2c1ccc2c(n1)NC(=O)CS2
InChIInChI=1S/C14H16N4O3S/c15-7-1-2-8-9(5-7)21-14(20)18(8)11-4-3-10-13(16-11)17-12(19)6-22-10/h3-4,7-9H,1-2,5-6,15H2,(H,16,17,19)/t7-,8-,9-/m0/s1
InChIKeySGEMRIROFKFZNU-CIUDSAMLSA-N
MW320.37 g/mol
LogP1.33
Rot. Bonds1

About (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 130303472) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID130303472
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESN[C@H]1CC[C@H]2[C@H](C1)OC(=O)N2c1ccc2c(n1)NC(=O)CS2
InChIInChI=1S/C14H16N4O3S/c15-7-1-2-8-9(5-7)21-14(20)18(8)11-4-3-10-13(16-11)17-12(19)6-22-10/h3-4,7-9H,1-2,5-6,15H2,(H,16,17,19)/t7-,8-,9-/m0/s1
InChIKeySGEMRIROFKFZNU-CIUDSAMLSA-N
XLogP1.33
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 130303472) is (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is N[C@H]1CC[C@H]2[C@H](C1)OC(=O)N2c1ccc2c(n1)NC(=O)CS2.
What is the InChIKey of (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is SGEMRIROFKFZNU-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H16N4O3S/c15-7-1-2-8-9(5-7)21-14(20)18(8)11-4-3-10-13(16-11)17-12(19)6-22-10/h3-4,7-9H,1-2,5-6,15H2,(H,16,17,19)/t7-,8-,9-/m0/s1.
What are the key properties of (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 320.37 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 130303472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).