1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine

C26H33FN2S2 — CID 143299331

IUPAC1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine
SMILESC=C/C(=C\C=C/C)c1nc(CCCCCNC(=CCC)CSc2ccc(F)cc2)cs1
InChIInChI=1S/C26H33FN2S2/c1-4-7-12-21(6-3)26-29-24(20-31-26)13-9-8-10-18-28-23(11-5-2)19-30-25-16-14-22(27)15-17-25/h4,6-7,11-12,14-17,20,28H,3,5,8-10,13,18-19H2,1-2H3/b7-4-,21-12+,23-11?
InChIKeyOQSBTCYQDAYZSZ-UTDFLHEOSA-N
MW456.70 g/mol
LogP7.82
Rot. Bonds14

About 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine

1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine (PubChem CID 143299331) has the molecular formula C26H33FN2S2 and a molecular weight of 456.70 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine
PubChem CID143299331
Molecular FormulaC26H33FN2S2
Molecular Weight456.70 g/mol
Exact Mass456.21
IUPAC Name1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine
SMILESC=C/C(=C\C=C/C)c1nc(CCCCCNC(=CCC)CSc2ccc(F)cc2)cs1
InChIInChI=1S/C26H33FN2S2/c1-4-7-12-21(6-3)26-29-24(20-31-26)13-9-8-10-18-28-23(11-5-2)19-30-25-16-14-22(27)15-17-25/h4,6-7,11-12,14-17,20,28H,3,5,8-10,13,18-19H2,1-2H3/b7-4-,21-12+,23-11?
InChIKeyOQSBTCYQDAYZSZ-UTDFLHEOSA-N
XLogP7.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine (CID 143299331) is 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine is C=C/C(=C\C=C/C)c1nc(CCCCCNC(=CCC)CSc2ccc(F)cc2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine?
The InChIKey is OQSBTCYQDAYZSZ-UTDFLHEOSA-N. The full InChI is InChI=1S/C26H33FN2S2/c1-4-7-12-21(6-3)26-29-24(20-31-26)13-9-8-10-18-28-23(11-5-2)19-30-25-16-14-22(27)15-17-25/h4,6-7,11-12,14-17,20,28H,3,5,8-10,13,18-19H2,1-2H3/b7-4-,21-12+,23-11?.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine?
1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine has a molecular weight of 456.70 g/mol, XLogP of 7.82, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-N-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]pentyl]pent-2-en-2-amine is sourced from PubChem (CID 143299331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).