N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

C32H30FN3O3S — CID 156906908

IUPACN-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2snc3ccccc23)cc1
InChIInChI=1S/C32H30FN3O3S/c1-32(2,3)22-13-15-24(16-14-22)36(31(38)27-12-7-19-39-27)28(29-25-10-4-5-11-26(25)35-40-29)30(37)34-18-17-21-8-6-9-23(33)20-21/h4-16,19-20,28H,17-18H2,1-3H3,(H,34,37)
InChIKeyFXQLAAYABUFWKJ-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.07
Rot. Bonds8

About N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide (PubChem CID 156906908) has the molecular formula C32H30FN3O3S and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
PubChem CID156906908
Molecular FormulaC32H30FN3O3S
Molecular Weight555.68 g/mol
Exact Mass555.20
IUPAC NameN-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2snc3ccccc23)cc1
InChIInChI=1S/C32H30FN3O3S/c1-32(2,3)22-13-15-24(16-14-22)36(31(38)27-12-7-19-39-27)28(29-25-10-4-5-11-26(25)35-40-29)30(37)34-18-17-21-8-6-9-23(33)20-21/h4-16,19-20,28H,17-18H2,1-3H3,(H,34,37)
InChIKeyFXQLAAYABUFWKJ-UHFFFAOYSA-N
XLogP7.07
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
The IUPAC name of N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide (CID 156906908) is N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2snc3ccccc23)cc1.
What is the InChIKey of N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
The InChIKey is FXQLAAYABUFWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O3S/c1-32(2,3)22-13-15-24(16-14-22)36(31(38)27-12-7-19-39-27)28(29-25-10-4-5-11-26(25)35-40-29)30(37)34-18-17-21-8-6-9-23(33)20-21/h4-16,19-20,28H,17-18H2,1-3H3,(H,34,37).
What are the key properties of N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,1-benzothiazol-3-yl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide is sourced from PubChem (CID 156906908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).