(2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C21H22F2N2OS — CID 68916614

IUPAC(2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESN[C@H]1C(=O)N(C2CCCCC2)c2ccccc2S[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H22F2N2OS/c22-13-10-11-16(23)15(12-13)20-19(24)21(26)25(14-6-2-1-3-7-14)17-8-4-5-9-18(17)27-20/h4-5,8-12,14,19-20H,1-3,6-7,24H2/t19-,20-/m1/s1
InChIKeyHONPYOGHYWIUNV-WOJBJXKFSA-N
MW388.48 g/mol
LogP4.80
Rot. Bonds2

About (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 68916614) has the molecular formula C21H22F2N2OS and a molecular weight of 388.48 g/mol. Its IUPAC name is (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID68916614
Molecular FormulaC21H22F2N2OS
Molecular Weight388.48 g/mol
Exact Mass388.14
IUPAC Name(2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESN[C@H]1C(=O)N(C2CCCCC2)c2ccccc2S[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H22F2N2OS/c22-13-10-11-16(23)15(12-13)20-19(24)21(26)25(14-6-2-1-3-7-14)17-8-4-5-9-18(17)27-20/h4-5,8-12,14,19-20H,1-3,6-7,24H2/t19-,20-/m1/s1
InChIKeyHONPYOGHYWIUNV-WOJBJXKFSA-N
XLogP4.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 68916614) is (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is N[C@H]1C(=O)N(C2CCCCC2)c2ccccc2S[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is HONPYOGHYWIUNV-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H22F2N2OS/c22-13-10-11-16(23)15(12-13)20-19(24)21(26)25(14-6-2-1-3-7-14)17-8-4-5-9-18(17)27-20/h4-5,8-12,14,19-20H,1-3,6-7,24H2/t19-,20-/m1/s1.
What are the key properties of (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
(2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 388.48 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-5-cyclohexyl-2-(2,5-difluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 68916614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).