2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide

C16H31N3OS — CID 131905976

IUPAC2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide
SMILESCSCCN1CCC(NC(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C16H31N3OS/c1-21-13-12-18-10-6-15(7-11-18)17-16(20)14-19-8-4-2-3-5-9-19/h15H,2-14H2,1H3,(H,17,20)
InChIKeyVXNQHCZIDUKHSZ-UHFFFAOYSA-N
MW313.51 g/mol
LogP1.81
Rot. Bonds6

About 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide

2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide (PubChem CID 131905976) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide
PubChem CID131905976
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide
SMILESCSCCN1CCC(NC(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C16H31N3OS/c1-21-13-12-18-10-6-15(7-11-18)17-16(20)14-19-8-4-2-3-5-9-19/h15H,2-14H2,1H3,(H,17,20)
InChIKeyVXNQHCZIDUKHSZ-UHFFFAOYSA-N
XLogP1.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908022
N-[1-[2-(cyclohexylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163350854
N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2-methylsulfanylpropanamide
CID 47057659
2-(4-aminopiperidin-1-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 79328634
3-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43522437
N-cyclohexyl-3-pyrrolidin-1-ylpropanamide
CID 71029146
N-cycloheptyl-3-pyrrolidin-1-ylpropanamide
CID 110688180
1-[2-(cyclopropylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 39246836
3-(azepan-1-yl)-N-cyclohexylpropanamide
CID 109014005
N-(azetidin-3-yl)-2-piperidin-1-ylacetamide;ethane;propane
CID 164918631
N-cyclohexyl-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60968203
N-cyclopropyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058309

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide (CID 131905976) is 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide is CSCCN1CCC(NC(=O)CN2CCCCCC2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide?
The InChIKey is VXNQHCZIDUKHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-21-13-12-18-10-6-15(7-11-18)17-16(20)14-19-8-4-2-3-5-9-19/h15H,2-14H2,1H3,(H,17,20).
What are the key properties of 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide?
2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide has a molecular weight of 313.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 131905976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).