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

C19H35N3O3S — CID 170704761

IUPACN-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
SMILESCC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)=O)CC1
InChIInChI=1S/C19H35N3O3S/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/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,20,23)(H,21,24)/b9-8+
InChIKeyFULRDZCRGNCKHK-CMDGGOBGSA-N
MW385.57 g/mol
LogP2.00
Rot. Bonds11

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

N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide (PubChem CID 170704761) has the molecular formula C19H35N3O3S and a molecular weight of 385.57 g/mol. Its IUPAC name is N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
PubChem CID170704761
Molecular FormulaC19H35N3O3S
Molecular Weight385.57 g/mol
Exact Mass385.24
IUPAC NameN-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide
SMILESCC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)=O)CC1
InChIInChI=1S/C19H35N3O3S/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/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,20,23)(H,21,24)/b9-8+
InChIKeyFULRDZCRGNCKHK-CMDGGOBGSA-N
XLogP2.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 52.00
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-methylsulfinylpiperidine-4-carboxamide?
The IUPAC name of N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide (CID 170704761) is N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide is CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)=O)CC1.
What is the InChIKey of N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide?
The InChIKey is FULRDZCRGNCKHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H35N3O3S/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/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,20,23)(H,21,24)/b9-8+.
What are the key properties of N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide?
N-[6-[[(E)-4-methylpent-2-enoyl]amino]hexyl]-1-methylsulfinylpiperidine-4-carboxamide has a molecular weight of 385.57 g/mol, XLogP of 2.00, 11 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-methylsulfinylpiperidine-4-carboxamide is sourced from PubChem (CID 170704761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).