3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide

C20H30N2O3S — CID 45252489

IUPAC3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCC2CCCN(C3CCSCC3)C2)c1
InChIInChI=1S/C20H30N2O3S/c1-24-18-10-16(11-19(12-18)25-2)20(23)21-13-15-4-3-7-22(14-15)17-5-8-26-9-6-17/h10-12,15,17H,3-9,13-14H2,1-2H3,(H,21,23)
InChIKeyIDHRCYKNJBKVJK-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.04
Rot. Bonds6

About 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide

3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide (PubChem CID 45252489) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide
PubChem CID45252489
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCC2CCCN(C3CCSCC3)C2)c1
InChIInChI=1S/C20H30N2O3S/c1-24-18-10-16(11-19(12-18)25-2)20(23)21-13-15-4-3-7-22(14-15)17-5-8-26-9-6-17/h10-12,15,17H,3-9,13-14H2,1-2H3,(H,21,23)
InChIKeyIDHRCYKNJBKVJK-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-methoxybenzamide
CID 81092770
3,5-dimethoxy-N-[[1-(2-methylsulfanylacetyl)piperidin-3-yl]methyl]benzamide
CID 45199638
3,5-dimethoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 45226416
3,5-dimethoxy-N-[[(3R)-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl]benzamide
CID 42216109
3,5-dimethoxy-N-[[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl]benzamide
CID 26393347
3,5-dimethoxy-N-[[(3R)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl]methyl]benzamide
CID 97277347
3,5-dimethoxy-N-[[(3R)-1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 95212687
N-[[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42098387
3-amino-5-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81089783
N-(cyclopropylmethyl)-3-[1-(thian-4-yl)azetidin-3-yl]oxybenzamide
CID 91919031
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
CID 146079084
ethyl 4-[3-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45252331

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide (CID 45252489) is 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide is COc1cc(OC)cc(C(=O)NCC2CCCN(C3CCSCC3)C2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide?
The InChIKey is IDHRCYKNJBKVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-24-18-10-16(11-19(12-18)25-2)20(23)21-13-15-4-3-7-22(14-15)17-5-8-26-9-6-17/h10-12,15,17H,3-9,13-14H2,1-2H3,(H,21,23).
What are the key properties of 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide?
3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide has a molecular weight of 378.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide is sourced from PubChem (CID 45252489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).