2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C19H28N2O4S — CID 123941562

IUPAC2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCOc1ccc(CCC(C)C2OC3SC(N(C)C)=NC3C(O)C2O)cc1
InChIInChI=1S/C19H28N2O4S/c1-11(5-6-12-7-9-13(24-4)10-8-12)17-16(23)15(22)14-18(25-17)26-19(20-14)21(2)3/h7-11,14-18,22-23H,5-6H2,1-4H3
InChIKeyBYNKWMGJAPOGKR-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.74
Rot. Bonds5

About 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 123941562) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID123941562
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCOc1ccc(CCC(C)C2OC3SC(N(C)C)=NC3C(O)C2O)cc1
InChIInChI=1S/C19H28N2O4S/c1-11(5-6-12-7-9-13(24-4)10-8-12)17-16(23)15(22)14-18(25-17)26-19(20-14)21(2)3/h7-11,14-18,22-23H,5-6H2,1-4H3
InChIKeyBYNKWMGJAPOGKR-UHFFFAOYSA-N
XLogP1.74
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol 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 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 123941562) is 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is COc1ccc(CCC(C)C2OC3SC(N(C)C)=NC3C(O)C2O)cc1.
What is the InChIKey of 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is BYNKWMGJAPOGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-11(5-6-12-7-9-13(24-4)10-8-12)17-16(23)15(22)14-18(25-17)26-19(20-14)21(2)3/h7-11,14-18,22-23H,5-6H2,1-4H3.
What are the key properties of 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 380.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 123941562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).