N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

C22H23N5O2S — CID 71255577

IUPACN-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC3=NCCN3)c2c1
InChIInChI=1S/C22H23N5O2S/c1-15-6-7-18-17(12-15)19(26-22-23-8-9-24-22)13-21(25-18)27-10-11-30(28,29)20-5-3-2-4-16(20)14-27/h2-7,12-13H,8-11,14H2,1H3,(H2,23,24,25,26)
InChIKeyNOYXNEPTTGDXML-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.71
Rot. Bonds2

About N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 71255577) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
PubChem CID71255577
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC3=NCCN3)c2c1
InChIInChI=1S/C22H23N5O2S/c1-15-6-7-18-17(12-15)19(26-22-23-8-9-24-22)13-21(25-18)27-10-11-30(28,29)20-5-3-2-4-16(20)14-27/h2-7,12-13H,8-11,14H2,1H3,(H2,23,24,25,26)
InChIKeyNOYXNEPTTGDXML-UHFFFAOYSA-N
XLogP2.71
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (CID 71255577) is N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC3=NCCN3)c2c1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The InChIKey is NOYXNEPTTGDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-6-7-18-17(12-15)19(26-22-23-8-9-24-22)13-21(25-18)27-10-11-30(28,29)20-5-3-2-4-16(20)14-27/h2-7,12-13H,8-11,14H2,1H3,(H2,23,24,25,26).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 421.53 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 71255577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).