N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine

C22H36N2S — CID 143293092

IUPACN-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine
SMILESC/C=C(\C=C/CCC)c1csc(C(NCCCC)C2CCCCC2)n1
InChIInChI=1S/C22H36N2S/c1-4-7-10-13-18(6-3)20-17-25-22(24-20)21(23-16-8-5-2)19-14-11-9-12-15-19/h6,10,13,17,19,21,23H,4-5,7-9,11-12,14-16H2,1-3H3/b13-10-,18-6+
InChIKeyVJAPICKDHDYBOM-RUGCCWKOSA-N
MW360.61 g/mol
LogP6.91
Rot. Bonds10

About N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine

N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine (PubChem CID 143293092) has the molecular formula C22H36N2S and a molecular weight of 360.61 g/mol. Its IUPAC name is N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine
PubChem CID143293092
Molecular FormulaC22H36N2S
Molecular Weight360.61 g/mol
Exact Mass360.26
IUPAC NameN-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine
SMILESC/C=C(\C=C/CCC)c1csc(C(NCCCC)C2CCCCC2)n1
InChIInChI=1S/C22H36N2S/c1-4-7-10-13-18(6-3)20-17-25-22(24-20)21(23-16-8-5-2)19-14-11-9-12-15-19/h6,10,13,17,19,21,23H,4-5,7-9,11-12,14-16H2,1-3H3/b13-10-,18-6+
InChIKeyVJAPICKDHDYBOM-RUGCCWKOSA-N
XLogP6.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine?
The IUPAC name of N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine (CID 143293092) is N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine is C/C=C(\C=C/CCC)c1csc(C(NCCCC)C2CCCCC2)n1.
What is the InChIKey of N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine?
The InChIKey is VJAPICKDHDYBOM-RUGCCWKOSA-N. The full InChI is InChI=1S/C22H36N2S/c1-4-7-10-13-18(6-3)20-17-25-22(24-20)21(23-16-8-5-2)19-14-11-9-12-15-19/h6,10,13,17,19,21,23H,4-5,7-9,11-12,14-16H2,1-3H3/b13-10-,18-6+.
What are the key properties of N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine?
N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine has a molecular weight of 360.61 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl-[4-[(2E,4Z)-octa-2,4-dien-3-yl]-1,3-thiazol-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 143293092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).