N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide

C28H34N4O2S — CID 143182244

IUPACN-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide
SMILESCc1nc(-c2ccc(C(=O)Nc3ccc(OCN(C)C45CCCCN4CCCC5)cc3)cc2)cs1
InChIInChI=1S/C28H34N4O2S/c1-21-29-26(19-35-21)22-7-9-23(10-8-22)27(33)30-24-11-13-25(14-12-24)34-20-31(2)28-15-3-5-17-32(28)18-6-4-16-28/h7-14,19H,3-6,15-18,20H2,1-2H3,(H,30,33)
InChIKeyMXLUZQCDLISDRH-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.01
Rot. Bonds7

About N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide

N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide (PubChem CID 143182244) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide
PubChem CID143182244
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC NameN-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide
SMILESCc1nc(-c2ccc(C(=O)Nc3ccc(OCN(C)C45CCCCN4CCCC5)cc3)cc2)cs1
InChIInChI=1S/C28H34N4O2S/c1-21-29-26(19-35-21)22-7-9-23(10-8-22)27(33)30-24-11-13-25(14-12-24)34-20-31(2)28-15-3-5-17-32(28)18-6-4-16-28/h7-14,19H,3-6,15-18,20H2,1-2H3,(H,30,33)
InChIKeyMXLUZQCDLISDRH-UHFFFAOYSA-N
XLogP6.01
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide (CID 143182244) is N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide is Cc1nc(-c2ccc(C(=O)Nc3ccc(OCN(C)C45CCCCN4CCCC5)cc3)cc2)cs1.
What is the InChIKey of N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide?
The InChIKey is MXLUZQCDLISDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-21-29-26(19-35-21)22-7-9-23(10-8-22)27(33)30-24-11-13-25(14-12-24)34-20-31(2)28-15-3-5-17-32(28)18-6-4-16-28/h7-14,19H,3-6,15-18,20H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide?
N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide has a molecular weight of 490.67 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[methyl(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)amino]methoxy]phenyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 143182244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).