N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide

C22H43N3O2S — CID 70892482

IUPACN-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCCCC(/C=C\CN1CC(C)C[C@H](C)C1)NC(=O)CCCCNS(=O)C(C)C
InChIInChI=1S/C22H43N3O2S/c1-6-10-21(11-9-14-25-16-19(4)15-20(5)17-25)24-22(26)12-7-8-13-23-28(27)18(2)3/h9,11,18-21,23H,6-8,10,12-17H2,1-5H3,(H,24,26)/b11-9-/t19-,20?,21?,28?/m0/s1
InChIKeyQVDYWTVUVJNUTJ-HKZYUDPUSA-N
MW413.67 g/mol
LogP3.64
Rot. Bonds13

About N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide

N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide (PubChem CID 70892482) has the molecular formula C22H43N3O2S and a molecular weight of 413.67 g/mol. Its IUPAC name is N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
PubChem CID70892482
Molecular FormulaC22H43N3O2S
Molecular Weight413.67 g/mol
Exact Mass413.31
IUPAC NameN-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCCCC(/C=C\CN1CC(C)C[C@H](C)C1)NC(=O)CCCCNS(=O)C(C)C
InChIInChI=1S/C22H43N3O2S/c1-6-10-21(11-9-14-25-16-19(4)15-20(5)17-25)24-22(26)12-7-8-13-23-28(27)18(2)3/h9,11,18-21,23H,6-8,10,12-17H2,1-5H3,(H,24,26)/b11-9-/t19-,20?,21?,28?/m0/s1
InChIKeyQVDYWTVUVJNUTJ-HKZYUDPUSA-N
XLogP3.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.67
LogP ≤ 53.64
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

4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide
CID 46881376
N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892478
N-[(1E)-1-(2-methylcyclopentylidene)pentan-3-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892579
N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 70892599
5-amino-N-[(Z)-4-[(5R)-3,5-dimethylpiperidin-1-yl]hept-2-enyl]pentanamide
CID 70974414
5-(tert-butylsulfinylamino)-N-(5-methyl-4-propylcyclohex-3-en-1-yl)pentanamide
CID 70974482
5-(tert-butylsulfinylamino)-N-(4-propylcyclohexa-2,4-dien-1-yl)pentanamide
CID 71040421
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040545
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
5-(tert-butylsulfonylamino)-N-(6-methylhepta-1,5-dien-3-yl)pentanamide
CID 89214927

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
The IUPAC name of N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide (CID 70892482) is N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide.
What is the SMILES notation for N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
The canonical SMILES for N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide is CCCC(/C=C\CN1CC(C)C[C@H](C)C1)NC(=O)CCCCNS(=O)C(C)C.
What is the InChIKey of N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
The InChIKey is QVDYWTVUVJNUTJ-HKZYUDPUSA-N. The full InChI is InChI=1S/C22H43N3O2S/c1-6-10-21(11-9-14-25-16-19(4)15-20(5)17-25)24-22(26)12-7-8-13-23-28(27)18(2)3/h9,11,18-21,23H,6-8,10,12-17H2,1-5H3,(H,24,26)/b11-9-/t19-,20?,21?,28?/m0/s1.
What are the key properties of N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide?
N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide has a molecular weight of 413.67 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide is sourced from PubChem (CID 70892482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).