3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide

C22H25N3O3S — CID 71255434

IUPAC3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(CCC(N)=O)c2c1
InChIInChI=1S/C22H25N3O3S/c1-15-6-8-19-18(12-15)16(7-9-21(23)26)13-22(24-19)25-10-11-29(27,28)20-5-3-2-4-17(20)14-25/h2-6,8,12-13,27-28H,7,9-11,14H2,1H3,(H2,23,26)
InChIKeyZTEXDPCEDDCLGT-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.09
Rot. Bonds4

About 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide

3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide (PubChem CID 71255434) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide.

Molecular Properties

Compound Name3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
PubChem CID71255434
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(CCC(N)=O)c2c1
InChIInChI=1S/C22H25N3O3S/c1-15-6-8-19-18(12-15)16(7-9-21(23)26)13-22(24-19)25-10-11-29(27,28)20-5-3-2-4-17(20)14-25/h2-6,8,12-13,27-28H,7,9-11,14H2,1H3,(H2,23,26)
InChIKeyZTEXDPCEDDCLGT-UHFFFAOYSA-N
XLogP4.09
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
2-amino-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255811
N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255240
3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid
CID 71255286
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
CID 71255505
(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
CID 71254737
4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine
CID 89406185
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 71255802
1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol
CID 71255313
(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol
CID 71255189

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
The IUPAC name of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide (CID 71255434) is 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide.
What is the SMILES notation for 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
The canonical SMILES for 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(CCC(N)=O)c2c1.
What is the InChIKey of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
The InChIKey is ZTEXDPCEDDCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-6-8-19-18(12-15)16(7-9-21(23)26)13-22(24-19)25-10-11-29(27,28)20-5-3-2-4-17(20)14-25/h2-6,8,12-13,27-28H,7,9-11,14H2,1H3,(H2,23,26).
What are the key properties of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide is sourced from PubChem (CID 71255434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).