ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine

C29H37F3N6S2 — CID 143328580

IUPACethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC.CCCCCCCCN(C)c1ccc(Nc2nc(-c3sc(-c4cnccn4)nc3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N6S2.C2H6/c1-4-5-6-7-8-9-14-36(3)23-11-10-19(15-20(23)27(28,29)30)34-26-35-22(17-37-26)24-18(2)33-25(38-24)21-16-31-12-13-32-21;1-2/h10-13,15-17H,4-9,14H2,1-3H3,(H,34,35);1-2H3
InChIKeyZZVFETONKSHHQR-UHFFFAOYSA-N
MW590.79 g/mol
LogP9.62
Rot. Bonds12

About ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine

ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 143328580) has the molecular formula C29H37F3N6S2 and a molecular weight of 590.79 g/mol. Its IUPAC name is ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Nameethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID143328580
Molecular FormulaC29H37F3N6S2
Molecular Weight590.79 g/mol
Exact Mass590.25
IUPAC Nameethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC.CCCCCCCCN(C)c1ccc(Nc2nc(-c3sc(-c4cnccn4)nc3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N6S2.C2H6/c1-4-5-6-7-8-9-14-36(3)23-11-10-19(15-20(23)27(28,29)30)34-26-35-22(17-37-26)24-18(2)33-25(38-24)21-16-31-12-13-32-21;1-2/h10-13,15-17H,4-9,14H2,1-3H3,(H,34,35);1-2H3
InChIKeyZZVFETONKSHHQR-UHFFFAOYSA-N
XLogP9.62
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 143328580) is ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine is CC.CCCCCCCCN(C)c1ccc(Nc2nc(-c3sc(-c4cnccn4)nc3C)cs2)cc1C(F)(F)F.
What is the InChIKey of ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is ZZVFETONKSHHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6S2.C2H6/c1-4-5-6-7-8-9-14-36(3)23-11-10-19(15-20(23)27(28,29)30)34-26-35-22(17-37-26)24-18(2)33-25(38-24)21-16-31-12-13-32-21;1-2/h10-13,15-17H,4-9,14H2,1-3H3,(H,34,35);1-2H3.
What are the key properties of ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine?
ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 590.79 g/mol, XLogP of 9.62, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-methyl-4-N-[4-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 143328580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).