2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene

C28H48N4S — CID 145324173

IUPAC2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene
SMILESC/C=C\C(=C\C)\C(C)=C/C=C/CC.CC.CCCCc1nc(/C(N)=N/C2CCCNC2)cs1
InChIInChI=1S/C13H22N4S.C13H20.C2H6/c1-2-3-6-12-17-11(9-18-12)13(14)16-10-5-4-7-15-8-10;1-5-8-9-11-12(4)13(7-3)10-6-2;1-2/h9-10,15H,2-8H2,1H3,(H2,14,16);6-11H,5H2,1-4H3;1-2H3/b;9-8+,10-6-,12-11-,13-7-;
InChIKeyZIDOYYULIXIDGC-NDWUHCQUSA-N
MW472.79 g/mol
LogP7.39
Rot. Bonds9

About 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene

2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene (PubChem CID 145324173) has the molecular formula C28H48N4S and a molecular weight of 472.79 g/mol. Its IUPAC name is 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene.

Molecular Properties

Compound Name2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene
PubChem CID145324173
Molecular FormulaC28H48N4S
Molecular Weight472.79 g/mol
Exact Mass472.36
IUPAC Name2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene
SMILESC/C=C\C(=C\C)\C(C)=C/C=C/CC.CC.CCCCc1nc(/C(N)=N/C2CCCNC2)cs1
InChIInChI=1S/C13H22N4S.C13H20.C2H6/c1-2-3-6-12-17-11(9-18-12)13(14)16-10-5-4-7-15-8-10;1-5-8-9-11-12(4)13(7-3)10-6-2;1-2/h9-10,15H,2-8H2,1H3,(H2,14,16);6-11H,5H2,1-4H3;1-2H3/b;9-8+,10-6-,12-11-,13-7-;
InChIKeyZIDOYYULIXIDGC-NDWUHCQUSA-N
XLogP7.39
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-piperidin-3-yl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-1,3-thiazole-4-carboximidamide
CID 129229639
3-(4-piperidin-3-yl-1,3-thiazol-2-yl)propan-1-amine
CID 115035204
N-[(2Z)-hepta-2,5-dien-2-yl]-N'-piperidin-3-ylpropanimidamide
CID 91561321
2-(piperidin-3-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 115089037
N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-3-carboxamide;dihydrochloride
CID 119875284
2-butyl-1,3-thiazole-4-carbaldehyde
CID 58168525
N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]piperidine-3-carboxamide
CID 119875478
N-methyl-1-piperidin-3-yl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]methanamine
CID 106636510
2-methyl-N-piperidin-3-ylpentan-3-imine
CID 123827523
3-[4-[N'-[(3S)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
CID 175725939
methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate
CID 53363883
2-(aminomethyl)-N-(2-ethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 66376467

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene?
The IUPAC name of 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene (CID 145324173) is 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene.
What is the SMILES notation for 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene?
The canonical SMILES for 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene is C/C=C\C(=C\C)\C(C)=C/C=C/CC.CC.CCCCc1nc(/C(N)=N/C2CCCNC2)cs1.
What is the InChIKey of 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene?
The InChIKey is ZIDOYYULIXIDGC-NDWUHCQUSA-N. The full InChI is InChI=1S/C13H22N4S.C13H20.C2H6/c1-2-3-6-12-17-11(9-18-12)13(14)16-10-5-4-7-15-8-10;1-5-8-9-11-12(4)13(7-3)10-6-2;1-2/h9-10,15H,2-8H2,1H3,(H2,14,16);6-11H,5H2,1-4H3;1-2H3/b;9-8+,10-6-,12-11-,13-7-;.
What are the key properties of 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene?
2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene has a molecular weight of 472.79 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N'-piperidin-3-yl-1,3-thiazole-4-carboximidamide;ethane;(2Z,4Z,5Z,7E)-4-ethylidene-5-methyldeca-2,5,7-triene is sourced from PubChem (CID 145324173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).