N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

C22H19F3N4OS — CID 70693636

IUPACN-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3[nH]ccc23)s1
InChIInChI=1S/C22H19F3N4OS/c1-2-3-13-29(20(30)14-7-9-15(10-8-14)22(23,24)25)21-28-27-19(31-21)17-5-4-6-18-16(17)11-12-26-18/h4-12,26H,2-3,13H2,1H3
InChIKeyRFBSWFQQWBHWCG-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.15
Rot. Bonds6

About N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 70693636) has the molecular formula C22H19F3N4OS and a molecular weight of 444.48 g/mol. Its IUPAC name is N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID70693636
Molecular FormulaC22H19F3N4OS
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC NameN-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3[nH]ccc23)s1
InChIInChI=1S/C22H19F3N4OS/c1-2-3-13-29(20(30)14-7-9-15(10-8-14)22(23,24)25)21-28-27-19(31-21)17-5-4-6-18-16(17)11-12-26-18/h4-12,26H,2-3,13H2,1H3
InChIKeyRFBSWFQQWBHWCG-UHFFFAOYSA-N
XLogP6.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 70693636) is N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3[nH]ccc23)s1.
What is the InChIKey of N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is RFBSWFQQWBHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4OS/c1-2-3-13-29(20(30)14-7-9-15(10-8-14)22(23,24)25)21-28-27-19(31-21)17-5-4-6-18-16(17)11-12-26-18/h4-12,26H,2-3,13H2,1H3.
What are the key properties of N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 444.48 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 70693636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).