tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C26H36F2N2O5S — CID 134401913

IUPACtert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@H]1[C@H](C)[C@@H](C(F)(F)CCc2ccc(OC)cc2)O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@H]12
InChIInChI=1S/C26H36F2N2O5S/c1-8-15-33-20-16(2)21(26(27,28)14-13-17-9-11-18(32-7)12-10-17)34-22-19(20)29-23(36-22)30(6)24(31)35-25(3,4)5/h8-12,16,19-22H,1,13-15H2,2-7H3/t16-,19+,20-,21-,22+/m0/s1
InChIKeyXEFJVZBVFRADAF-WWOGRVQXSA-N
MW526.65 g/mol
LogP5.53
Rot. Bonds8

About tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 134401913) has the molecular formula C26H36F2N2O5S and a molecular weight of 526.65 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID134401913
Molecular FormulaC26H36F2N2O5S
Molecular Weight526.65 g/mol
Exact Mass526.23
IUPAC Nametert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@H]1[C@H](C)[C@@H](C(F)(F)CCc2ccc(OC)cc2)O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@H]12
InChIInChI=1S/C26H36F2N2O5S/c1-8-15-33-20-16(2)21(26(27,28)14-13-17-9-11-18(32-7)12-10-17)34-22-19(20)29-23(36-22)30(6)24(31)35-25(3,4)5/h8-12,16,19-22H,1,13-15H2,2-7H3/t16-,19+,20-,21-,22+/m0/s1
InChIKeyXEFJVZBVFRADAF-WWOGRVQXSA-N
XLogP5.53
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate 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 tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 134401913) is tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is C=CCO[C@H]1[C@H](C)[C@@H](C(F)(F)CCc2ccc(OC)cc2)O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@H]12.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is XEFJVZBVFRADAF-WWOGRVQXSA-N. The full InChI is InChI=1S/C26H36F2N2O5S/c1-8-15-33-20-16(2)21(26(27,28)14-13-17-9-11-18(32-7)12-10-17)34-22-19(20)29-23(36-22)30(6)24(31)35-25(3,4)5/h8-12,16,19-22H,1,13-15H2,2-7H3/t16-,19+,20-,21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 526.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134401913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).