[(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C20H26N2O5S — CID 71105264

IUPAC[(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCOc1ccc(N(C(C)=O)C2=N[C@@H]3[C@@H](C)[C@H](C)[C@@H](COC(C)=O)O[C@@H]3S2)cc1
InChIInChI=1S/C20H26N2O5S/c1-11-12(2)18-19(27-17(11)10-26-14(4)24)28-20(21-18)22(13(3)23)15-6-8-16(25-5)9-7-15/h6-9,11-12,17-19H,10H2,1-5H3/t11-,12-,17+,18+,19+/m0/s1
InChIKeyBLLDKYRAQDHVIZ-OHUKFJGISA-N
MW406.50 g/mol
LogP3.08
Rot. Bonds4

About [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 71105264) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID71105264
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCOc1ccc(N(C(C)=O)C2=N[C@@H]3[C@@H](C)[C@H](C)[C@@H](COC(C)=O)O[C@@H]3S2)cc1
InChIInChI=1S/C20H26N2O5S/c1-11-12(2)18-19(27-17(11)10-26-14(4)24)28-20(21-18)22(13(3)23)15-6-8-16(25-5)9-7-15/h6-9,11-12,17-19H,10H2,1-5H3/t11-,12-,17+,18+,19+/m0/s1
InChIKeyBLLDKYRAQDHVIZ-OHUKFJGISA-N
XLogP3.08
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 71105264) is [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is COc1ccc(N(C(C)=O)C2=N[C@@H]3[C@@H](C)[C@H](C)[C@@H](COC(C)=O)O[C@@H]3S2)cc1.
What is the InChIKey of [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is BLLDKYRAQDHVIZ-OHUKFJGISA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-11-12(2)18-19(27-17(11)10-26-14(4)24)28-20(21-18)22(13(3)23)15-6-8-16(25-5)9-7-15/h6-9,11-12,17-19H,10H2,1-5H3/t11-,12-,17+,18+,19+/m0/s1.
What are the key properties of [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 406.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 71105264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).