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

C27H27N3O3S — CID 93479915

IUPACN-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](Nc2ccccn2)c2cccc(OC)c2OC)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C27H27N3O3S/c1-4-19-17-21(27(34-19)30-26(31)18-11-6-5-7-12-18)24(29-23-15-8-9-16-28-23)20-13-10-14-22(32-2)25(20)33-3/h5-17,24H,4H2,1-3H3,(H,28,29)(H,30,31)/t24-/m1/s1
InChIKeyXWUYSKDTPCLUJM-XMMPIXPASA-N
MW473.60 g/mol
LogP6.18
Rot. Bonds9

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

N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 93479915) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID93479915
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](Nc2ccccn2)c2cccc(OC)c2OC)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C27H27N3O3S/c1-4-19-17-21(27(34-19)30-26(31)18-11-6-5-7-12-18)24(29-23-15-8-9-16-28-23)20-13-10-14-22(32-2)25(20)33-3/h5-17,24H,4H2,1-3H3,(H,28,29)(H,30,31)/t24-/m1/s1
InChIKeyXWUYSKDTPCLUJM-XMMPIXPASA-N
XLogP6.18
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 46740869
N-[3-[(R)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]benzamide
CID 93064721
N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93480260
N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93064791
N-[5-ethyl-3-[(R)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480177
N-[5-ethyl-3-[(2-fluorophenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 46740829
N-[5-ethyl-3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480178
N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 93479987
N-[5-ethyl-3-[(R)-[(6-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]thiophen-2-yl]benzamide
CID 93479922
N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480226
N-[5-ethyl-3-[(S)-(3-fluorophenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480172
N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740739

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide (CID 93479915) is N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@H](Nc2ccccn2)c2cccc(OC)c2OC)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is XWUYSKDTPCLUJM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-4-19-17-21(27(34-19)30-26(31)18-11-6-5-7-12-18)24(29-23-15-8-9-16-28-23)20-13-10-14-22(32-2)25(20)33-3/h5-17,24H,4H2,1-3H3,(H,28,29)(H,30,31)/t24-/m1/s1.
What are the key properties of N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 93479915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).