(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C26H37FN2O4S — CID 25195988

IUPAC(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C26H37FN2O4S/c1-5-9-33-23-13-18(12-21(27)24(23)28)10-19-15-34(31,32)16-22(25(19)30)29-14-17-7-6-8-20(11-17)26(2,3)4/h6-8,11-13,19,22,25,29-30H,5,9-10,14-16,28H2,1-4H3/t19-,22+,25+/m1/s1
InChIKeyYVVYDXSFDQXZJS-WPWBMXPQSA-N
MW492.66 g/mol
LogP3.60
Rot. Bonds8

About (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 25195988) has the molecular formula C26H37FN2O4S and a molecular weight of 492.66 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID25195988
Molecular FormulaC26H37FN2O4S
Molecular Weight492.66 g/mol
Exact Mass492.25
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C26H37FN2O4S/c1-5-9-33-23-13-18(12-21(27)24(23)28)10-19-15-34(31,32)16-22(25(19)30)29-14-17-7-6-8-20(11-17)26(2,3)4/h6-8,11-13,19,22,25,29-30H,5,9-10,14-16,28H2,1-4H3/t19-,22+,25+/m1/s1
InChIKeyYVVYDXSFDQXZJS-WPWBMXPQSA-N
XLogP3.60
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1r,3s,4s,5r)-3-(4-Amino-3-Fluoro-5-{[(2r)-1,1,1-Trifluoro-3-Methoxypropan-2-Yl]oxy}benzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 51003469
(3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
CID 44625397
(1r,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 71664591
(1s,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 71664592
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2-methoxyethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 44624237
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 44624238
CID 44624240
CID 44624240
CID 44625099
CID 44625099
CID 66649578
CID 66649578
CID 66649674
CID 66649674
CID 72191977
CID 72191977
(3S,4S,5R)-3-[(4-amino-3-cyclobutyloxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196089

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 25195988) is (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N.
What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is YVVYDXSFDQXZJS-WPWBMXPQSA-N. The full InChI is InChI=1S/C26H37FN2O4S/c1-5-9-33-23-13-18(12-21(27)24(23)28)10-19-15-34(31,32)16-22(25(19)30)29-14-17-7-6-8-20(11-17)26(2,3)4/h6-8,11-13,19,22,25,29-30H,5,9-10,14-16,28H2,1-4H3/t19-,22+,25+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 492.66 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 25195988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).