2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide

C20H20F2N2O2S — CID 43047733

IUPAC2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide
SMILESCC1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)c2ccccc2S1
InChIInChI=1S/C20H20F2N2O2S/c1-13-9-11-24(17-4-2-3-5-18(17)27-13)19(25)8-10-23-20(26)15-7-6-14(21)12-16(15)22/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyGIEFGDCCOPYQJG-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.00
Rot. Bonds4

About 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide

2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide (PubChem CID 43047733) has the molecular formula C20H20F2N2O2S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide
PubChem CID43047733
Molecular FormulaC20H20F2N2O2S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide
SMILESCC1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)c2ccccc2S1
InChIInChI=1S/C20H20F2N2O2S/c1-13-9-11-24(17-4-2-3-5-18(17)27-13)19(25)8-10-23-20(26)15-7-6-14(21)12-16(15)22/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyGIEFGDCCOPYQJG-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide with MolForge

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Related Compounds

2-[(2,4-difluorophenyl)methyl-methylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51112852
2,4-difluoro-N-[3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzamide
CID 55732235
(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9251890
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 51192558
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764213
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,4-difluorobenzamide
CID 29406171
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 43018890
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
CID 43040414
(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 46653524
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
CID 14514291
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767108

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide (CID 43047733) is 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide is CC1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)c2ccccc2S1.
What is the InChIKey of 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide?
The InChIKey is GIEFGDCCOPYQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2S/c1-13-9-11-24(17-4-2-3-5-18(17)27-13)19(25)8-10-23-20(26)15-7-6-14(21)12-16(15)22/h2-7,12-13H,8-11H2,1H3,(H,23,26).
What are the key properties of 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide?
2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide has a molecular weight of 390.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide is sourced from PubChem (CID 43047733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).