2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C21H26N2O2S — CID 98753801

IUPAC2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESC[C@H](O)CN(CC(=O)N1CC[C@H](C)Sc2ccccc21)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-16(24)14-22(18-8-4-3-5-9-18)15-21(25)23-13-12-17(2)26-20-11-7-6-10-19(20)23/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyAZQZMLGEHXFTPP-IRXDYDNUSA-N
MW370.52 g/mol
LogP3.79
Rot. Bonds5

About 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 98753801) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID98753801
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESC[C@H](O)CN(CC(=O)N1CC[C@H](C)Sc2ccccc21)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-16(24)14-22(18-8-4-3-5-9-18)15-21(25)23-13-12-17(2)26-20-11-7-6-10-19(20)23/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyAZQZMLGEHXFTPP-IRXDYDNUSA-N
XLogP3.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
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
3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
CID 52521499
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 51226523
N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 94635248
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 9048500
N-ethyl-2-[ethyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]acetamide
CID 9433407
N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55462539
2-[(2,4-difluorophenyl)methyl-methylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51112852
N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxo-1-phenylpropyl]acetamide
CID 43035191
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 8544705
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9306625

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 98753801) is 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is C[C@H](O)CN(CC(=O)N1CC[C@H](C)Sc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is AZQZMLGEHXFTPP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16(24)14-22(18-8-4-3-5-9-18)15-21(25)23-13-12-17(2)26-20-11-7-6-10-19(20)23/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 370.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 98753801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).