tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane

C46H54F4N4O8S2 — CID 160698127

About tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane

tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane (PubChem CID 160698127) has the molecular formula C46H54F4N4O8S2 and a molecular weight of 931.08 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane
• PubChem CID: 160698127
• Molecular Formula: C46H54F4N4O8S2
• Molecular Weight: 931.08 g/mol
• Exact Mass: 930.33
• IUPAC Name: tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane
• SMILES: C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2ccc(F)cc2F)CS(=O)(=O)[C@@]1(C)c1cccc(O)c1.C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(OCC3CC3)c2)C(N)=N1
• InChI: InChI=1S/C23H26F2N2O5S.C22H24F2N2O3S.CH4/c1-21(2,3)32-20(29)26-19-23(5,14-7-6-8-16(28)11-14)33(30,31)13-22(4,27-19)17-10-9-15(24)12-18(17)25;1-21(18-9-8-16(23)11-19(18)24)13-30(27,28)22(2,20(25)26-21)15-4-3-5-17(10-15)29-12-14-6-7-14;/h6-12,28H,13H2,1-5H3,(H,26,27,29);3-5,8-11,14H,6-7,12-13H2,1-2H3,(H2,25,26);1H4/t22-,23-;21-,22-;/m00./s1
• InChIKey: RQGJMJRUEWZYHJ-VZFHUHIWSA-N
• XLogP: 8.46
• TPSA: 186.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.08
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

The IUPAC name of tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane (CID 160698127) is tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane.

What is the SMILES notation for tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

The canonical SMILES for tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane is C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2ccc(F)cc2F)CS(=O)(=O)[C@@]1(C)c1cccc(O)c1.C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(OCC3CC3)c2)C(N)=N1.

What is the InChIKey of tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

The InChIKey is RQGJMJRUEWZYHJ-VZFHUHIWSA-N. The full InChI is InChI=1S/C23H26F2N2O5S.C22H24F2N2O3S.CH4/c1-21(2,3)32-20(29)26-19-23(5,14-7-6-8-16(28)11-14)33(30,31)13-22(4,27-19)17-10-9-15(24)12-18(17)25;1-21(18-9-8-16(23)11-19(18)24)13-30(27,28)22(2,20(25)26-21)15-4-3-5-17(10-15)29-12-14-6-7-14;/h6-12,28H,13H2,1-5H3,(H,26,27,29);3-5,8-11,14H,6-7,12-13H2,1-2H3,(H2,25,26);1H4/t22-,23-;21-,22-;/m00./s1.

What are the key properties of tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane has a molecular weight of 931.08 g/mol, XLogP of 8.46, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane is sourced from PubChem (CID 160698127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).