N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide

C19H36N4O3S — CID 97254979

IUPACN-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide
SMILESC[C@@H]1CCC[C@H](NC(=O)CN2CCN(C3CCN(S(C)(=O)=O)CC3)CC2)C1
InChIInChI=1S/C19H36N4O3S/c1-16-4-3-5-17(14-16)20-19(24)15-21-10-12-22(13-11-21)18-6-8-23(9-7-18)27(2,25)26/h16-18H,3-15H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyJVZMQSOPMXXGEQ-SJORKVTESA-N
MW400.59 g/mol
LogP0.72
Rot. Bonds5

About N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide

N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide (PubChem CID 97254979) has the molecular formula C19H36N4O3S and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide
PubChem CID97254979
Molecular FormulaC19H36N4O3S
Molecular Weight400.59 g/mol
Exact Mass400.25
IUPAC NameN-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide
SMILESC[C@@H]1CCC[C@H](NC(=O)CN2CCN(C3CCN(S(C)(=O)=O)CC3)CC2)C1
InChIInChI=1S/C19H36N4O3S/c1-16-4-3-5-17(14-16)20-19(24)15-21-10-12-22(13-11-21)18-6-8-23(9-7-18)27(2,25)26/h16-18H,3-15H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyJVZMQSOPMXXGEQ-SJORKVTESA-N
XLogP0.72
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-ethoxyacetyl)piperazin-1-yl]-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 95172388
2-[4-(2-ethoxyacetyl)piperazin-1-yl]-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 95172391
N-(3-methylcyclohexyl)-1-methylsulfonylpiperidin-4-amine
CID 43432065
2-[4-[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]piperazin-1-yl]-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 100896929
N-[(1R,3S)-3-methylcyclohexyl]-2-[4-(2-propan-2-ylsulfanylethyl)piperazin-1-yl]acetamide
CID 124842311
N-(3-methylcyclohexyl)-2-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
CID 119876760
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
CID 119876812
2-[4-(3-ethoxypropanoyl)piperazin-1-yl]-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 95172406
2-[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
CID 133293489
N-(3-methylcyclohexyl)-2-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 133293470
2-[4-(4-aminopentanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
CID 120565362
N-(3-methylcyclohexyl)-2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]acetamide
CID 86901724

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide (CID 97254979) is N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide is C[C@@H]1CCC[C@H](NC(=O)CN2CCN(C3CCN(S(C)(=O)=O)CC3)CC2)C1.
What is the InChIKey of N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide?
The InChIKey is JVZMQSOPMXXGEQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H36N4O3S/c1-16-4-3-5-17(14-16)20-19(24)15-21-10-12-22(13-11-21)18-6-8-23(9-7-18)27(2,25)26/h16-18H,3-15H2,1-2H3,(H,20,24)/t16-,17+/m1/s1.
What are the key properties of N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide?
N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide has a molecular weight of 400.59 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-methylcyclohexyl]-2-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 97254979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).