N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C27H27N3O3S — CID 46740739

IUPACN-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c(OC)c1
InChIInChI=1S/C27H27N3O3S/c1-17-18(2)34-27(30-26(31)19-10-6-5-7-11-19)24(17)25(29-23-12-8-9-15-28-23)21-14-13-20(32-3)16-22(21)33-4/h5-16,25H,1-4H3,(H,28,29)(H,30,31)
InChIKeyOTXCXCMYPOOKIN-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.23
Rot. Bonds8

About N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 46740739) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID46740739
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c(OC)c1
InChIInChI=1S/C27H27N3O3S/c1-17-18(2)34-27(30-26(31)19-10-6-5-7-11-19)24(17)25(29-23-12-8-9-15-28-23)21-14-13-20(32-3)16-22(21)33-4/h5-16,25H,1-4H3,(H,28,29)(H,30,31)
InChIKeyOTXCXCMYPOOKIN-UHFFFAOYSA-N
XLogP6.23
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061123
N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 93480128
N-[4,5-dimethyl-3-[(R)-pyridin-4-yl-(pyridin-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 93064775
N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740560
N-[3-[(R)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]benzamide
CID 93064721
N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055827
N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671771
N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide
CID 93064766
N-[3-[(R)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055813
N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 93479987
N-[3-[(R)-(4-methoxyanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055689
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740944

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 46740739) is N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c(OC)c1.
What is the InChIKey of N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is OTXCXCMYPOOKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-17-18(2)34-27(30-26(31)19-10-6-5-7-11-19)24(17)25(29-23-12-8-9-15-28-23)21-14-13-20(32-3)16-22(21)33-4/h5-16,25H,1-4H3,(H,28,29)(H,30,31).
What are the key properties of N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 46740739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).