(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine

C20H21ClFN3S — CID 135225016

IUPAC(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine
SMILESC/C=C\C=C/C=C/C(NCc1snnc1C1CC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN3S/c1-2-3-4-5-6-10-17(19-15(21)8-7-9-16(19)22)23-13-18-20(14-11-12-14)24-25-26-18/h2-10,14,17,23H,11-13H2,1H3/b3-2-,5-4-,10-6+
InChIKeyKJUWIRPEWCJLQV-BKPLHSJTSA-N
MW389.93 g/mol
LogP5.73
Rot. Bonds8

About (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine

(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine (PubChem CID 135225016) has the molecular formula C20H21ClFN3S and a molecular weight of 389.93 g/mol. Its IUPAC name is (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine
PubChem CID135225016
Molecular FormulaC20H21ClFN3S
Molecular Weight389.93 g/mol
Exact Mass389.11
IUPAC Name(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine
SMILESC/C=C\C=C/C=C/C(NCc1snnc1C1CC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN3S/c1-2-3-4-5-6-10-17(19-15(21)8-7-9-16(19)22)23-13-18-20(14-11-12-14)24-25-26-18/h2-10,14,17,23H,11-13H2,1H3/b3-2-,5-4-,10-6+
InChIKeyKJUWIRPEWCJLQV-BKPLHSJTSA-N
XLogP5.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine?
The IUPAC name of (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine (CID 135225016) is (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine is C/C=C\C=C/C=C/C(NCc1snnc1C1CC1)c1c(F)cccc1Cl.
What is the InChIKey of (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine?
The InChIKey is KJUWIRPEWCJLQV-BKPLHSJTSA-N. The full InChI is InChI=1S/C20H21ClFN3S/c1-2-3-4-5-6-10-17(19-15(21)8-7-9-16(19)22)23-13-18-20(14-11-12-14)24-25-26-18/h2-10,14,17,23H,11-13H2,1H3/b3-2-,5-4-,10-6+.
What are the key properties of (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine?
(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine has a molecular weight of 389.93 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine is sourced from PubChem (CID 135225016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).