N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide

C18H20N2O3S — CID 94635248

IUPACN-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide
SMILESC[C@H]1CCN(C(=O)CN(C)C(=O)c2ccco2)c2ccccc2S1
InChIInChI=1S/C18H20N2O3S/c1-13-9-10-20(14-6-3-4-8-16(14)24-13)17(21)12-19(2)18(22)15-7-5-11-23-15/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyVBHOLXYPTJVNJK-ZDUSSCGKSA-N
MW344.44 g/mol
LogP3.27
Rot. Bonds3

About N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide

N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 94635248) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide
PubChem CID94635248
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide
SMILESC[C@H]1CCN(C(=O)CN(C)C(=O)c2ccco2)c2ccccc2S1
InChIInChI=1S/C18H20N2O3S/c1-13-9-10-20(14-6-3-4-8-16(14)24-13)17(21)12-19(2)18(22)15-7-5-11-23-15/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyVBHOLXYPTJVNJK-ZDUSSCGKSA-N
XLogP3.27
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
N-ethyl-2-[ethyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]acetamide
CID 9433407
2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 98753801
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 51226523
4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile
CID 55739612
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 43354178
N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 60715665
(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
CID 16573656
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-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] carbamimidothioate
CID 36521926
(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9251890

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide (CID 94635248) is N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide is C[C@H]1CCN(C(=O)CN(C)C(=O)c2ccco2)c2ccccc2S1.
What is the InChIKey of N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is VBHOLXYPTJVNJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-9-10-20(14-6-3-4-8-16(14)24-13)17(21)12-19(2)18(22)15-7-5-11-23-15/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide?
N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 94635248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).