ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide

C21H41N3O3S — CID 170704760

IUPACethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
SMILESCC.CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)=O)CC1
InChIInChI=1S/C19H35N3O3S.C2H6/c1-16(2)8-9-18(23)20-12-6-4-5-7-13-21-19(24)17-10-14-22(15-11-17)26(3)25;1-2/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,20,23)(H,21,24);1-2H3/b9-8+;
InChIKeyUOTUUVCQODZUKS-HRNDJLQDSA-N
MW415.64 g/mol
LogP3.02
Rot. Bonds11

About ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide

ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide (PubChem CID 170704760) has the molecular formula C21H41N3O3S and a molecular weight of 415.64 g/mol. Its IUPAC name is ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide.

Molecular Properties

Compound Nameethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
PubChem CID170704760
Molecular FormulaC21H41N3O3S
Molecular Weight415.64 g/mol
Exact Mass415.29
IUPAC Nameethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
SMILESCC.CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)=O)CC1
InChIInChI=1S/C19H35N3O3S.C2H6/c1-16(2)8-9-18(23)20-12-6-4-5-7-13-21-19(24)17-10-14-22(15-11-17)26(3)25;1-2/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,20,23)(H,21,24);1-2H3/b9-8+;
InChIKeyUOTUUVCQODZUKS-HRNDJLQDSA-N
XLogP3.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.64
LogP ≤ 53.02
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 ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide?
The IUPAC name of ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide (CID 170704760) is ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide.
What is the SMILES notation for ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide?
The canonical SMILES for ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide is CC.CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)=O)CC1.
What is the InChIKey of ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide?
The InChIKey is UOTUUVCQODZUKS-HRNDJLQDSA-N. The full InChI is InChI=1S/C19H35N3O3S.C2H6/c1-16(2)8-9-18(23)20-12-6-4-5-7-13-21-19(24)17-10-14-22(15-11-17)26(3)25;1-2/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,20,23)(H,21,24);1-2H3/b9-8+;.
What are the key properties of ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide?
ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide has a molecular weight of 415.64 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide is sourced from PubChem (CID 170704760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).