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

C21H39N3OS — CID 89153764

IUPACN-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide
SMILESCC1CC(C)CN(C2C=CC(NC(=O)CCCCNSC(C)C)CC2)C1
InChIInChI=1S/C21H39N3OS/c1-16(2)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)
InChIKeyONBPUHXMFQYHPA-UHFFFAOYSA-N
MW381.63 g/mol
LogP3.98
Rot. Bonds9

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

N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide (PubChem CID 89153764) has the molecular formula C21H39N3OS and a molecular weight of 381.63 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide
PubChem CID89153764
Molecular FormulaC21H39N3OS
Molecular Weight381.63 g/mol
Exact Mass381.28
IUPAC NameN-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide
SMILESCC1CC(C)CN(C2C=CC(NC(=O)CCCCNSC(C)C)CC2)C1
InChIInChI=1S/C21H39N3OS/c1-16(2)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)
InChIKeyONBPUHXMFQYHPA-UHFFFAOYSA-N
XLogP3.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide?
The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide (CID 89153764) is N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide.
What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide?
The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide is CC1CC(C)CN(C2C=CC(NC(=O)CCCCNSC(C)C)CC2)C1.
What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide?
The InChIKey is ONBPUHXMFQYHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3OS/c1-16(2)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).
What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide?
N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide has a molecular weight of 381.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpiperidin-1-yl)cyclohex-2-en-1-yl]-5-(propan-2-ylsulfanylamino)pentanamide is sourced from PubChem (CID 89153764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).