2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide

C21H25N3O2S — CID 71786523

IUPAC2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
SMILESO=C(CSCc1ccccc1)NCC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H25N3O2S/c25-20(16-27-15-18-5-2-1-3-6-18)23-13-17-8-11-24(12-9-17)21(26)19-7-4-10-22-14-19/h1-7,10,14,17H,8-9,11-13,15-16H2,(H,23,25)
InChIKeyJKCXTAFSKSPVAQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.98
Rot. Bonds7

About 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide

2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide (PubChem CID 71786523) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
PubChem CID71786523
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
SMILESO=C(CSCc1ccccc1)NCC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H25N3O2S/c25-20(16-27-15-18-5-2-1-3-6-18)23-13-17-8-11-24(12-9-17)21(26)19-7-4-10-22-14-19/h1-7,10,14,17H,8-9,11-13,15-16H2,(H,23,25)
InChIKeyJKCXTAFSKSPVAQ-UHFFFAOYSA-N
XLogP2.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-phenylphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521437
2-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521344
3-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924693
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
3-methyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]butanamide
CID 90521307
2-(3-fluorophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 108924769
3-methoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924717
3-cyclopentyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 90521330
3-(4-fluorophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924798
1-ethyl-3-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]urea
CID 90521465
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]cyclopentanecarboxamide
CID 90521312
N'-propan-2-yl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520964

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide (CID 71786523) is 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide is O=C(CSCc1ccccc1)NCC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is JKCXTAFSKSPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-20(16-27-15-18-5-2-1-3-6-18)23-13-17-8-11-24(12-9-17)21(26)19-7-4-10-22-14-19/h1-7,10,14,17H,8-9,11-13,15-16H2,(H,23,25).
What are the key properties of 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide?
2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 383.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 71786523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).