N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide

C27H27N3O2S — CID 46740560

IUPACN-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccccc1C(Nc1cccc(C)n1)c1c(NC(=O)c2ccccc2)sc(C)c1C
InChIInChI=1S/C27H27N3O2S/c1-17-11-10-16-23(28-17)29-25(21-14-8-9-15-22(21)32-4)24-18(2)19(3)33-27(24)30-26(31)20-12-6-5-7-13-20/h5-16,25H,1-4H3,(H,28,29)(H,30,31)
InChIKeyVWUXQICKERITKJ-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.53
Rot. Bonds7

About N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 46740560) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID46740560
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccccc1C(Nc1cccc(C)n1)c1c(NC(=O)c2ccccc2)sc(C)c1C
InChIInChI=1S/C27H27N3O2S/c1-17-11-10-16-23(28-17)29-25(21-14-8-9-15-22(21)32-4)24-18(2)19(3)33-27(24)30-26(31)20-12-6-5-7-13-20/h5-16,25H,1-4H3,(H,28,29)(H,30,31)
InChIKeyVWUXQICKERITKJ-UHFFFAOYSA-N
XLogP6.53
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055827
N-[4,5-dimethyl-3-[(R)-[(6-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064774
N-[4,5-dimethyl-3-[(S)-[(6-methyl-2-pyridinyl)amino]-thiophen-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064787
N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740739
N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061123
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740944
N-[3-[(R)-(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479812
N-[4,5-dimethyl-3-[(R)-pyridin-4-yl-(pyridin-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 93064775
N-[3-[(R)-(4-methoxyanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055689
N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1178736
N-[3-[(R)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]benzamide
CID 93064721
N-[3-[anilino-(2-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702241

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 46740560) is N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccccc1C(Nc1cccc(C)n1)c1c(NC(=O)c2ccccc2)sc(C)c1C.
What is the InChIKey of N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is VWUXQICKERITKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-17-11-10-16-23(28-17)29-25(21-14-8-9-15-22(21)32-4)24-18(2)19(3)33-27(24)30-26(31)20-12-6-5-7-13-20/h5-16,25H,1-4H3,(H,28,29)(H,30,31).
What are the key properties of N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 46740560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).