N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane

C16H28N2S — CID 142909529

IUPACN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane
SMILESC=C/C=C(\C=C)SN(C1CCNCC1)C1CC1.CC
InChIInChI=1S/C14H22N2S.C2H6/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13;1-2/h3-5,12-13,15H,1-2,6-11H2;1-2H3/b14-5+;
InChIKeyUHCKZLPRYIGQIX-OCSIRBNJSA-N
MW280.48 g/mol
LogP4.13
Rot. Bonds6

About N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane

N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane (PubChem CID 142909529) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane
PubChem CID142909529
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane
SMILESC=C/C=C(\C=C)SN(C1CCNCC1)C1CC1.CC
InChIInChI=1S/C14H22N2S.C2H6/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13;1-2/h3-5,12-13,15H,1-2,6-11H2;1-2H3/b14-5+;
InChIKeyUHCKZLPRYIGQIX-OCSIRBNJSA-N
XLogP4.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane?
The IUPAC name of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane (CID 142909529) is N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane.
What is the SMILES notation for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane?
The canonical SMILES for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane is C=C/C=C(\C=C)SN(C1CCNCC1)C1CC1.CC.
What is the InChIKey of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane?
The InChIKey is UHCKZLPRYIGQIX-OCSIRBNJSA-N. The full InChI is InChI=1S/C14H22N2S.C2H6/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13;1-2/h3-5,12-13,15H,1-2,6-11H2;1-2H3/b14-5+;.
What are the key properties of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane?
N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane has a molecular weight of 280.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane is sourced from PubChem (CID 142909529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).