N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide

C18H17FN2O2S — CID 92730629

IUPACN-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
SMILESO=C(C[C@H]1CSc2ccccc2NC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c19-14-7-5-12(6-8-14)10-20-17(22)9-13-11-24-16-4-2-1-3-15(16)21-18(13)23/h1-8,13H,9-11H2,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyVXZLLJOKQLKNQA-ZDUSSCGKSA-N
MW344.41 g/mol
LogP3.19
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide (PubChem CID 92730629) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
PubChem CID92730629
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
SMILESO=C(C[C@H]1CSc2ccccc2NC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c19-14-7-5-12(6-8-14)10-20-17(22)9-13-11-24-16-4-2-1-3-15(16)21-18(13)23/h1-8,13H,9-11H2,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyVXZLLJOKQLKNQA-ZDUSSCGKSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
N-[(4-fluorophenyl)methyl]-2-(2-oxo-1,3-dihydroindol-3-yl)acetamide
CID 110694604
2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 102574709
N-(2,3-dimethylphenyl)-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 92730645
N-(3-methoxyphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetamide
CID 50806716
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9304215
1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
CID 8942217
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55869301
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 134049503
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10910414
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55709041

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide (CID 92730629) is N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide is O=C(C[C@H]1CSc2ccccc2NC1=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The InChIKey is VXZLLJOKQLKNQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-14-7-5-12(6-8-14)10-20-17(22)9-13-11-24-16-4-2-1-3-15(16)21-18(13)23/h1-8,13H,9-11H2,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide has a molecular weight of 344.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide is sourced from PubChem (CID 92730629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).