(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

C23H25N5O3S — CID 71255817

IUPAC(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC[C@@H]3COC(N)=N3)c2c1
InChIInChI=1S/C23H25N5O3S/c1-15-6-7-19-18(10-15)20(25-12-17-14-31-23(24)26-17)11-22(27-19)28-8-9-32(29,30)21-5-3-2-4-16(21)13-28/h2-7,10-11,17H,8-9,12-14H2,1H3,(H2,24,26)(H,25,27)/t17-/m1/s1
InChIKeyUXNCGUVJUZTCFE-QGZVFWFLSA-N
MW451.55 g/mol
LogP2.46
Rot. Bonds4

About (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 71255817) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID71255817
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC[C@@H]3COC(N)=N3)c2c1
InChIInChI=1S/C23H25N5O3S/c1-15-6-7-19-18(10-15)20(25-12-17-14-31-23(24)26-17)11-22(27-19)28-8-9-32(29,30)21-5-3-2-4-16(21)13-28/h2-7,10-11,17H,8-9,12-14H2,1H3,(H2,24,26)(H,25,27)/t17-/m1/s1
InChIKeyUXNCGUVJUZTCFE-QGZVFWFLSA-N
XLogP2.46
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 71255817) is (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC[C@@H]3COC(N)=N3)c2c1.
What is the InChIKey of (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is UXNCGUVJUZTCFE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-15-6-7-19-18(10-15)20(25-12-17-14-31-23(24)26-17)11-22(27-19)28-8-9-32(29,30)21-5-3-2-4-16(21)13-28/h2-7,10-11,17H,8-9,12-14H2,1H3,(H2,24,26)(H,25,27)/t17-/m1/s1.
What are the key properties of (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 451.55 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 71255817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).