(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

C20H24FN2OS+ — CID 9251890

IUPAC(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
SMILESC[C@@H]1CCN(C(=O)C[NH+](C)Cc2ccc(F)cc2)c2ccccc2S1
InChIInChI=1S/C20H23FN2OS/c1-15-11-12-23(18-5-3-4-6-19(18)25-15)20(24)14-22(2)13-16-7-9-17(21)10-8-16/h3-10,15H,11-14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyHHMXUXXVWMRKOS-OAHLLOKOSA-O
MW359.49 g/mol
LogP2.76
Rot. Bonds4

About (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (PubChem CID 9251890) has the molecular formula C20H24FN2OS+ and a molecular weight of 359.49 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
PubChem CID9251890
Molecular FormulaC20H24FN2OS+
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
SMILESC[C@@H]1CCN(C(=O)C[NH+](C)Cc2ccc(F)cc2)c2ccccc2S1
InChIInChI=1S/C20H23FN2OS/c1-15-11-12-23(18-5-3-4-6-19(18)25-15)20(24)14-22(2)13-16-7-9-17(21)10-8-16/h3-10,15H,11-14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyHHMXUXXVWMRKOS-OAHLLOKOSA-O
XLogP2.76
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 8802976
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767108
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9287773
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764213
5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 24650290
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 16507963
2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide
CID 43047733
2-[(2,4-difluorophenyl)methyl-methylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51112852
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 25439889
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The IUPAC name of (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (CID 9251890) is (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.
What is the SMILES notation for (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The canonical SMILES for (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is C[C@@H]1CCN(C(=O)C[NH+](C)Cc2ccc(F)cc2)c2ccccc2S1.
What is the InChIKey of (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The InChIKey is HHMXUXXVWMRKOS-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23FN2OS/c1-15-11-12-23(18-5-3-4-6-19(18)25-15)20(24)14-22(2)13-16-7-9-17(21)10-8-16/h3-10,15H,11-14H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium has a molecular weight of 359.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 9251890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).