N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide

C23H29N3O3S — CID 24790150

IUPACN-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide
SMILESCOc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccnc3SC)C2)c1
InChIInChI=1S/C23H29N3O3S/c1-29-19-8-3-6-18(14-19)15-25-21(27)11-10-17-7-5-13-26(16-17)23(28)20-9-4-12-24-22(20)30-2/h3-4,6,8-9,12,14,17H,5,7,10-11,13,15-16H2,1-2H3,(H,25,27)
InChIKeySDXZWWNLRGVPMU-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.76
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide

N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide (PubChem CID 24790150) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide
PubChem CID24790150
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide
SMILESCOc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccnc3SC)C2)c1
InChIInChI=1S/C23H29N3O3S/c1-29-19-8-3-6-18(14-19)15-25-21(27)11-10-17-7-5-13-26(16-17)23(28)20-9-4-12-24-22(20)30-2/h3-4,6,8-9,12,14,17H,5,7,10-11,13,15-16H2,1-2H3,(H,25,27)
InChIKeySDXZWWNLRGVPMU-UHFFFAOYSA-N
XLogP3.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide (CID 24790150) is N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide is COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccnc3SC)C2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
The InChIKey is SDXZWWNLRGVPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-29-19-8-3-6-18(14-19)15-25-21(27)11-10-17-7-5-13-26(16-17)23(28)20-9-4-12-24-22(20)30-2/h3-4,6,8-9,12,14,17H,5,7,10-11,13,15-16H2,1-2H3,(H,25,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide has a molecular weight of 427.57 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 24790150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).