N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

C23H25F3N4OS — CID 70685209

IUPACN-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN(C)C)c2)s1
InChIInChI=1S/C23H25F3N4OS/c1-4-5-13-30(21(31)17-9-11-19(12-10-17)23(24,25)26)22-28-27-20(32-22)18-8-6-7-16(14-18)15-29(2)3/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyOBEOZKRRBGGIJV-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.73
Rot. Bonds8

About N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 70685209) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID70685209
Molecular FormulaC23H25F3N4OS
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC NameN-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN(C)C)c2)s1
InChIInChI=1S/C23H25F3N4OS/c1-4-5-13-30(21(31)17-9-11-19(12-10-17)23(24,25)26)22-28-27-20(32-22)18-8-6-7-16(14-18)15-29(2)3/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyOBEOZKRRBGGIJV-UHFFFAOYSA-N
XLogP5.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[5-[Benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45377248
1-(4-(5-(n-Butyl-2-fluorobenzamido)-1,3,4-thiadiazol-2-yl)benzyl)azetidine-3-carboxylic acid
CID 45377662
1-[[4-[5-[Cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376040
1-[[4-[5-[(2-Fluorobenzoyl)-(3-methylbutyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376041
1-[[4-[5-[(2-Fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376042
3-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 45377797
1-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
1-[[4-[5-[Ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45378095
1-[[4-[5-[(2-Fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45378098
1-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58390878
2-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid
CID 58390949
N,N-dimethyl-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58430715

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 70685209) is N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN(C)C)c2)s1.
What is the InChIKey of N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is OBEOZKRRBGGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c1-4-5-13-30(21(31)17-9-11-19(12-10-17)23(24,25)26)22-28-27-20(32-22)18-8-6-7-16(14-18)15-29(2)3/h6-12,14H,4-5,13,15H2,1-3H3.
What are the key properties of N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 462.54 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 70685209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).