3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide

C25H31N3O3S — CID 142286327

IUPAC3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide
SMILESCCCN(C1=CNCC(OC)=C1)c1ccc(C(=O)NCc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C25H31N3O3S/c1-5-12-28(20-14-21(30-2)17-26-16-20)23-11-8-19(13-24(23)31-3)25(29)27-15-18-6-9-22(32-4)10-7-18/h6-11,13-14,16,26H,5,12,15,17H2,1-4H3,(H,27,29)
InChIKeyBNIZSKLTKTVANP-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.54
Rot. Bonds10

About 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide

3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide (PubChem CID 142286327) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide
PubChem CID142286327
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide
SMILESCCCN(C1=CNCC(OC)=C1)c1ccc(C(=O)NCc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C25H31N3O3S/c1-5-12-28(20-14-21(30-2)17-26-16-20)23-11-8-19(13-24(23)31-3)25(29)27-15-18-6-9-22(32-4)10-7-18/h6-11,13-14,16,26H,5,12,15,17H2,1-4H3,(H,27,29)
InChIKeyBNIZSKLTKTVANP-UHFFFAOYSA-N
XLogP4.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethoxy-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenoxy]acetic acid
CID 119182333
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide
CID 156578423
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 9303955
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methoxybenzamide
CID 80973356
3-iodo-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 47380861
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propoxybenzohydrazide
CID 8621227
N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78887137
2-methoxy-N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzamide
CID 670832
3-(difluoromethoxy)-N-[[4-(ethylcarbamoyl)phenyl]methyl]-4-methoxybenzamide
CID 87001161
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-3-methoxybenzamide
CID 8948247

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The IUPAC name of 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide (CID 142286327) is 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide.
What is the SMILES notation for 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The canonical SMILES for 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide is CCCN(C1=CNCC(OC)=C1)c1ccc(C(=O)NCc2ccc(SC)cc2)cc1OC.
What is the InChIKey of 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The InChIKey is BNIZSKLTKTVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-5-12-28(20-14-21(30-2)17-26-16-20)23-11-8-19(13-24(23)31-3)25(29)27-15-18-6-9-22(32-4)10-7-18/h6-11,13-14,16,26H,5,12,15,17H2,1-4H3,(H,27,29).
What are the key properties of 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide has a molecular weight of 453.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide is sourced from PubChem (CID 142286327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).