N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C24H19F3N6O2S — CID 123326824

IUPACN-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C24H19F3N6O2S/c1-33(23-30-19(13-36-23)17-12-29-18-8-3-2-7-16(17)18)10-9-28-21(34)15-6-4-5-14(11-15)20-31-22(35-32-20)24(25,26)27/h2-8,11-13,29H,9-10H2,1H3,(H,28,34)
InChIKeyXHKSGOSGCSYNML-UHFFFAOYSA-N
MW512.52 g/mol
LogP5.23
Rot. Bonds7

About N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 123326824) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID123326824
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC NameN-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C24H19F3N6O2S/c1-33(23-30-19(13-36-23)17-12-29-18-8-3-2-7-16(17)18)10-9-28-21(34)15-6-4-5-14(11-15)20-31-22(35-32-20)24(25,26)27/h2-8,11-13,29H,9-10H2,1H3,(H,28,34)
InChIKeyXHKSGOSGCSYNML-UHFFFAOYSA-N
XLogP5.23
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 123326824) is N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is XHKSGOSGCSYNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-33(23-30-19(13-36-23)17-12-29-18-8-3-2-7-16(17)18)10-9-28-21(34)15-6-4-5-14(11-15)20-31-22(35-32-20)24(25,26)27/h2-8,11-13,29H,9-10H2,1H3,(H,28,34).
What are the key properties of N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 512.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 123326824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).