N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane

C29H36F4N4OS — CID 143817787

IUPACN-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane
SMILESC=C(COc1c(F)c(F)cc(F)c1F)C(CCCC)n1cc(C(C)NCc2ccc3ncsc3c2)[nH]1.CCC
InChIInChI=1S/C26H28F4N4OS.C3H8/c1-4-5-6-22(15(2)13-35-26-24(29)18(27)10-19(28)25(26)30)34-12-21(33-34)16(3)31-11-17-7-8-20-23(9-17)36-14-32-20;1-3-2/h7-10,12,14,16,22,31,33H,2,4-6,11,13H2,1,3H3;3H2,1-2H3
InChIKeyOBDPKGZVLBUNNU-UHFFFAOYSA-N
MW564.69 g/mol
LogP8.62
Rot. Bonds12

About N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane

N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane (PubChem CID 143817787) has the molecular formula C29H36F4N4OS and a molecular weight of 564.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane
PubChem CID143817787
Molecular FormulaC29H36F4N4OS
Molecular Weight564.69 g/mol
Exact Mass564.25
IUPAC NameN-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane
SMILESC=C(COc1c(F)c(F)cc(F)c1F)C(CCCC)n1cc(C(C)NCc2ccc3ncsc3c2)[nH]1.CCC
InChIInChI=1S/C26H28F4N4OS.C3H8/c1-4-5-6-22(15(2)13-35-26-24(29)18(27)10-19(28)25(26)30)34-12-21(33-34)16(3)31-11-17-7-8-20-23(9-17)36-14-32-20;1-3-2/h7-10,12,14,16,22,31,33H,2,4-6,11,13H2,1,3H3;3H2,1-2H3
InChIKeyOBDPKGZVLBUNNU-UHFFFAOYSA-N
XLogP8.62
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane?
The IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane (CID 143817787) is N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane.
What is the SMILES notation for N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane?
The canonical SMILES for N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane is C=C(COc1c(F)c(F)cc(F)c1F)C(CCCC)n1cc(C(C)NCc2ccc3ncsc3c2)[nH]1.CCC.
What is the InChIKey of N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane?
The InChIKey is OBDPKGZVLBUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4OS.C3H8/c1-4-5-6-22(15(2)13-35-26-24(29)18(27)10-19(28)25(26)30)34-12-21(33-34)16(3)31-11-17-7-8-20-23(9-17)36-14-32-20;1-3-2/h7-10,12,14,16,22,31,33H,2,4-6,11,13H2,1,3H3;3H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane?
N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane has a molecular weight of 564.69 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-ylmethyl)-1-[2-[2-[(2,3,5,6-tetrafluorophenoxy)methyl]hept-1-en-3-yl]-1H-diazet-4-yl]ethanamine;propane is sourced from PubChem (CID 143817787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).