N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide

C21H39N3O2S — CID 70892478

IUPACN-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCC1C[C@@H](C)CN(C2C=C[C@H](NC(=O)CCCCNS(=O)C(C)C)CC2)C1
InChIInChI=1S/C21H39N3O2S/c1-16(2)27(26)22-12-6-5-7-21(25)23-19-8-10-20(11-9-19)24-14-17(3)13-18(4)15-24/h8,10,16-20,22H,5-7,9,11-15H2,1-4H3,(H,23,25)/t17-,18?,19+,20?,27?/m1/s1
InChIKeyMGMJAOKWERXMPJ-QHMNMMMTSA-N
MW397.63 g/mol
LogP3.00
Rot. Bonds9

About N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide

N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide (PubChem CID 70892478) has the molecular formula C21H39N3O2S and a molecular weight of 397.63 g/mol. Its IUPAC name is N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide
PubChem CID70892478
Molecular FormulaC21H39N3O2S
Molecular Weight397.63 g/mol
Exact Mass397.28
IUPAC NameN-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCC1C[C@@H](C)CN(C2C=C[C@H](NC(=O)CCCCNS(=O)C(C)C)CC2)C1
InChIInChI=1S/C21H39N3O2S/c1-16(2)27(26)22-12-6-5-7-21(25)23-19-8-10-20(11-9-19)24-14-17(3)13-18(4)15-24/h8,10,16-20,22H,5-7,9,11-15H2,1-4H3,(H,23,25)/t17-,18?,19+,20?,27?/m1/s1
InChIKeyMGMJAOKWERXMPJ-QHMNMMMTSA-N
XLogP3.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.63
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methylsulfonylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
CID 42949879
4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide
CID 46881376
N-{[1-(cyclopropanesulfonyl)piperidin-4-yl]methyl}cyclohex-3-ene-1-carboxamide
CID 71796803
N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892482
N-[(1E)-1-(2-methylcyclopentylidene)pentan-3-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892579
4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
CID 70974416
5-(tert-butylsulfinylamino)-N-(5-methyl-4-propylcyclohex-3-en-1-yl)pentanamide
CID 70974482
N-(4-cyclohexylcyclohex-3-en-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974499
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040545
N-cyclohexyl-4-(propan-2-ylsulfanylamino)cyclohex-2-ene-1-carboxamide
CID 89073729
N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide
CID 89153764
5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide
CID 89214745

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
The IUPAC name of N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide (CID 70892478) is N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide.
What is the SMILES notation for N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
The canonical SMILES for N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide is CC1C[C@@H](C)CN(C2C=C[C@H](NC(=O)CCCCNS(=O)C(C)C)CC2)C1.
What is the InChIKey of N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
The InChIKey is MGMJAOKWERXMPJ-QHMNMMMTSA-N. The full InChI is InChI=1S/C21H39N3O2S/c1-16(2)27(26)22-12-6-5-7-21(25)23-19-8-10-20(11-9-19)24-14-17(3)13-18(4)15-24/h8,10,16-20,22H,5-7,9,11-15H2,1-4H3,(H,23,25)/t17-,18?,19+,20?,27?/m1/s1.
What are the key properties of N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide has a molecular weight of 397.63 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide is sourced from PubChem (CID 70892478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).