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

C22H21F3N4OS — CID 70687369

IUPACN-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc3c(c2)CNC3)s1
InChIInChI=1S/C22H21F3N4OS/c1-2-3-10-29(20(30)14-6-8-18(9-7-14)22(23,24)25)21-28-27-19(31-21)15-4-5-16-12-26-13-17(16)11-15/h4-9,11,26H,2-3,10,12-13H2,1H3
InChIKeyDVTWRLJTHIGHHC-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.27
Rot. Bonds6

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

N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 70687369) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID70687369
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc3c(c2)CNC3)s1
InChIInChI=1S/C22H21F3N4OS/c1-2-3-10-29(20(30)14-6-8-18(9-7-14)22(23,24)25)21-28-27-19(31-21)15-4-5-16-12-26-13-17(16)11-15/h4-9,11,26H,2-3,10,12-13H2,1H3
InChIKeyDVTWRLJTHIGHHC-UHFFFAOYSA-N
XLogP5.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-5-isoindolinecarboxamide
CID 1250927
4-(1,3-dioxoisoindol-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1334639
2-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide
CID 1444802
N-butyl-2-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230555
N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70681008
N-butyl-N-[5-[4-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70683137
N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70685209
3-[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
CID 58390980
2-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-5-isoindolinecarboxamide
CID 839425
2-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbenzamide
CID 1444730
N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70691540
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 134132618

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 70687369) is N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc3c(c2)CNC3)s1.
What is the InChIKey of N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DVTWRLJTHIGHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-2-3-10-29(20(30)14-6-8-18(9-7-14)22(23,24)25)21-28-27-19(31-21)15-4-5-16-12-26-13-17(16)11-15/h4-9,11,26H,2-3,10,12-13H2,1H3.
What are the key properties of N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 446.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 70687369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).