tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen

C23H27F2N3O3S — CID 145176180

IUPACtert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen
SMILESCN(C(=O)[C@H](CCc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc2scnc2c1.[H][H]
InChIInChI=1S/C23H25F2N3O3S.H2/c1-23(2,3)31-22(30)27-18(7-5-14-9-15(24)11-16(25)10-14)21(29)28(4)17-6-8-20-19(12-17)26-13-32-20;/h6,8-13,18H,5,7H2,1-4H3,(H,27,30);1H/t18-;/m0./s1
InChIKeyOSSNQBDRKJKTOZ-FERBBOLQSA-N
MW463.55 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen

tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen (PubChem CID 145176180) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen
PubChem CID145176180
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Nametert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen
SMILESCN(C(=O)[C@H](CCc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc2scnc2c1.[H][H]
InChIInChI=1S/C23H25F2N3O3S.H2/c1-23(2,3)31-22(30)27-18(7-5-14-9-15(24)11-16(25)10-14)21(29)28(4)17-6-8-20-19(12-17)26-13-32-20;/h6,8-13,18H,5,7H2,1-4H3,(H,27,30);1H/t18-;/m0./s1
InChIKeyOSSNQBDRKJKTOZ-FERBBOLQSA-N
XLogP5.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen (CID 145176180) is tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen is CN(C(=O)[C@H](CCc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc2scnc2c1.[H][H].
What is the InChIKey of tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen?
The InChIKey is OSSNQBDRKJKTOZ-FERBBOLQSA-N. The full InChI is InChI=1S/C23H25F2N3O3S.H2/c1-23(2,3)31-22(30)27-18(7-5-14-9-15(24)11-16(25)10-14)21(29)28(4)17-6-8-20-19(12-17)26-13-32-20;/h6,8-13,18H,5,7H2,1-4H3,(H,27,30);1H/t18-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen?
tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen has a molecular weight of 463.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 145176180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).