N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide

C21H39N3O3S — CID 170704758

IUPACN-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide
SMILESCC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(=O)C(C)C)CC1
InChIInChI=1S/C21H39N3O3S/c1-17(2)9-10-20(25)22-13-7-5-6-8-14-23-21(26)19-11-15-24(16-12-19)28(27)18(3)4/h9-10,17-19H,5-8,11-16H2,1-4H3,(H,22,25)(H,23,26)/b10-9+
InChIKeyIDAPZFDEEUNWLH-MDZDMXLPSA-N
MW413.63 g/mol
LogP2.78
Rot. Bonds12

About N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide

N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide (PubChem CID 170704758) has the molecular formula C21H39N3O3S and a molecular weight of 413.63 g/mol. Its IUPAC name is N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide
PubChem CID170704758
Molecular FormulaC21H39N3O3S
Molecular Weight413.63 g/mol
Exact Mass413.27
IUPAC NameN-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide
SMILESCC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(=O)C(C)C)CC1
InChIInChI=1S/C21H39N3O3S/c1-17(2)9-10-20(25)22-13-7-5-6-8-14-23-21(26)19-11-15-24(16-12-19)28(27)18(3)4/h9-10,17-19H,5-8,11-16H2,1-4H3,(H,22,25)(H,23,26)/b10-9+
InChIKeyIDAPZFDEEUNWLH-MDZDMXLPSA-N
XLogP2.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide?
The IUPAC name of N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide (CID 170704758) is N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide is CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(=O)C(C)C)CC1.
What is the InChIKey of N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide?
The InChIKey is IDAPZFDEEUNWLH-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H39N3O3S/c1-17(2)9-10-20(25)22-13-7-5-6-8-14-23-21(26)19-11-15-24(16-12-19)28(27)18(3)4/h9-10,17-19H,5-8,11-16H2,1-4H3,(H,22,25)(H,23,26)/b10-9+.
What are the key properties of N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide?
N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide has a molecular weight of 413.63 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-propan-2-ylsulfinylpiperidine-4-carboxamide is sourced from PubChem (CID 170704758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).