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

C25H28F3N5OS — CID 70681008

IUPACN-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN3CCNCC3)cc2)s1
InChIInChI=1S/C25H28F3N5OS/c1-2-3-14-33(23(34)20-8-10-21(11-9-20)25(26,27)28)24-31-30-22(35-24)19-6-4-18(5-7-19)17-32-15-12-29-13-16-32/h4-11,29H,2-3,12-17H2,1H3
InChIKeyVQWIBYWSNJDFMM-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.08
Rot. Bonds8

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

N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 70681008) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID70681008
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC NameN-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN3CCNCC3)cc2)s1
InChIInChI=1S/C25H28F3N5OS/c1-2-3-14-33(23(34)20-8-10-21(11-9-20)25(26,27)28)24-31-30-22(35-24)19-6-4-18(5-7-19)17-32-15-12-29-13-16-32/h4-11,29H,2-3,12-17H2,1H3
InChIKeyVQWIBYWSNJDFMM-UHFFFAOYSA-N
XLogP5.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide
CID 46852579
2-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid
CID 58390949
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
N-butyl-2-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230555
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
N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70687369
US10130633, Example 59
CID 86291852
US10130633, Example 129
CID 117608427
1-(4-fluorobenzoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17223971

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 70681008) is N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN3CCNCC3)cc2)s1.
What is the InChIKey of N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VQWIBYWSNJDFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-2-3-14-33(23(34)20-8-10-21(11-9-20)25(26,27)28)24-31-30-22(35-24)19-6-4-18(5-7-19)17-32-15-12-29-13-16-32/h4-11,29H,2-3,12-17H2,1H3.
What are the key properties of N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 503.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 70681008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).