N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide

C23H28N4O3S — CID 118363829

IUPACN-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCS(O)(O)c3ccccc3C2)nc2c(C)cccc12
InChIInChI=1S/C23H28N4O3S/c1-16-6-5-8-19-20(25-11-10-24-17(2)28)14-22(26-23(16)19)27-12-13-31(29,30)21-9-4-3-7-18(21)15-27/h3-9,14,29-30H,10-13,15H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyCWELRZBDIOIBPN-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.22
Rot. Bonds5

About N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide

N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide (PubChem CID 118363829) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide
PubChem CID118363829
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCS(O)(O)c3ccccc3C2)nc2c(C)cccc12
InChIInChI=1S/C23H28N4O3S/c1-16-6-5-8-19-20(25-11-10-24-17(2)28)14-22(26-23(16)19)27-12-13-31(29,30)21-9-4-3-7-18(21)15-27/h3-9,14,29-30H,10-13,15H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyCWELRZBDIOIBPN-UHFFFAOYSA-N
XLogP4.22
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide (CID 118363829) is N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCS(O)(O)c3ccccc3C2)nc2c(C)cccc12.
What is the InChIKey of N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide?
The InChIKey is CWELRZBDIOIBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16-6-5-8-19-20(25-11-10-24-17(2)28)14-22(26-23(16)19)27-12-13-31(29,30)21-9-4-3-7-18(21)15-27/h3-9,14,29-30H,10-13,15H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 118363829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).