4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine

C20H27N5O2S — CID 118363913

IUPAC4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine
SMILESNCCC1(N)C=C(N2CCS(O)(O)c3ccccc3C2)Nc2ccc(N)cc21
InChIInChI=1S/C20H27N5O2S/c21-8-7-20(23)12-19(24-17-6-5-15(22)11-16(17)20)25-9-10-28(26,27)18-4-2-1-3-14(18)13-25/h1-6,11-12,24,26-27H,7-10,13,21-23H2
InChIKeyDNTWVQRHVLLVAV-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.66
Rot. Bonds3

About 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine

4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine (PubChem CID 118363913) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine
PubChem CID118363913
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine
SMILESNCCC1(N)C=C(N2CCS(O)(O)c3ccccc3C2)Nc2ccc(N)cc21
InChIInChI=1S/C20H27N5O2S/c21-8-7-20(23)12-19(24-17-6-5-15(22)11-16(17)20)25-9-10-28(26,27)18-4-2-1-3-14(18)13-25/h1-6,11-12,24,26-27H,7-10,13,21-23H2
InChIKeyDNTWVQRHVLLVAV-UHFFFAOYSA-N
XLogP2.66
TPSA133.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine?
The IUPAC name of 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine (CID 118363913) is 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine.
What is the SMILES notation for 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine?
The canonical SMILES for 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine is NCCC1(N)C=C(N2CCS(O)(O)c3ccccc3C2)Nc2ccc(N)cc21.
What is the InChIKey of 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine?
The InChIKey is DNTWVQRHVLLVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c21-8-7-20(23)12-19(24-17-6-5-15(22)11-16(17)20)25-9-10-28(26,27)18-4-2-1-3-14(18)13-25/h1-6,11-12,24,26-27H,7-10,13,21-23H2.
What are the key properties of 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine?
4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine has a molecular weight of 401.54 g/mol, XLogP of 2.66, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine is sourced from PubChem (CID 118363913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).