2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide

C16H29N3OS — CID 107161620

IUPAC2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide
SMILESCC1(C(N)=S)CCN(CC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C16H29N3OS/c1-16(15(17)21)8-10-19(11-9-16)12-14(20)18-13-6-4-2-3-5-7-13/h13H,2-12H2,1H3,(H2,17,21)(H,18,20)
InChIKeyMKLJACJTWUKGQL-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.21
Rot. Bonds4

About 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide

2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide (PubChem CID 107161620) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide
PubChem CID107161620
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide
SMILESCC1(C(N)=S)CCN(CC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C16H29N3OS/c1-16(15(17)21)8-10-19(11-9-16)12-14(20)18-13-6-4-2-3-5-7-13/h13H,2-12H2,1H3,(H2,17,21)(H,18,20)
InChIKeyMKLJACJTWUKGQL-UHFFFAOYSA-N
XLogP2.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-cyclopentylacetamide
CID 107160510
1-[2-(cyclopentylamino)-2-oxoethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126585
1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908022
1-[2-(cyclooctylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904852
1-[2-(cycloheptylamino)-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63148645
N-cyclohexyl-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60968203
N-[1-[2-(cyclohexylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163350854
2-(3-aminoazetidin-1-yl)-N-cycloheptylacetamide
CID 63760720
N-cyclopropyl-2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetamide
CID 103728808
4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid
CID 132941398
N-cyclohexyl-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide;hydrochloride
CID 119922360
2-(3-acetylpiperidin-1-yl)-N-cyclohexylacetamide
CID 55256614

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide?
The IUPAC name of 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide (CID 107161620) is 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide is CC1(C(N)=S)CCN(CC(=O)NC2CCCCCC2)CC1.
What is the InChIKey of 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide?
The InChIKey is MKLJACJTWUKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-16(15(17)21)8-10-19(11-9-16)12-14(20)18-13-6-4-2-3-5-7-13/h13H,2-12H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide?
2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide has a molecular weight of 311.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-cycloheptylacetamide is sourced from PubChem (CID 107161620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).