2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide

C25H30N4O2S — CID 42481674

IUPAC2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)c3csc(C)n3)CC2)c1
InChIInChI=1S/C25H30N4O2S/c1-17(23-16-32-18(2)27-23)26-19-11-13-29(14-12-19)21-8-6-7-20(15-21)28-25(30)22-9-4-5-10-24(22)31-3/h4-10,15-17,19,26H,11-14H2,1-3H3,(H,28,30)/t17-/m1/s1
InChIKeyKPEIJGXEAMXAGB-QGZVFWFLSA-N
MW450.61 g/mol
LogP5.03
Rot. Bonds7

About 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide

2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide (PubChem CID 42481674) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide
PubChem CID42481674
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)c3csc(C)n3)CC2)c1
InChIInChI=1S/C25H30N4O2S/c1-17(23-16-32-18(2)27-23)26-19-11-13-29(14-12-19)21-8-6-7-20(15-21)28-25(30)22-9-4-5-10-24(22)31-3/h4-10,15-17,19,26H,11-14H2,1-3H3,(H,28,30)/t17-/m1/s1
InChIKeyKPEIJGXEAMXAGB-QGZVFWFLSA-N
XLogP5.03
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

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2-methoxy-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide?
The IUPAC name of 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide (CID 42481674) is 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide is COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)c3csc(C)n3)CC2)c1.
What is the InChIKey of 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide?
The InChIKey is KPEIJGXEAMXAGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17(23-16-32-18(2)27-23)26-19-11-13-29(14-12-19)21-8-6-7-20(15-21)28-25(30)22-9-4-5-10-24(22)31-3/h4-10,15-17,19,26H,11-14H2,1-3H3,(H,28,30)/t17-/m1/s1.
What are the key properties of 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide?
2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide has a molecular weight of 450.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42481674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).