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

C25H28F3N5OS — CID 70691540

IUPACN-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN3CCNCC3)c2)s1
InChIInChI=1S/C25H28F3N5OS/c1-2-3-13-33(23(34)19-7-9-21(10-8-19)25(26,27)28)24-31-30-22(35-24)20-6-4-5-18(16-20)17-32-14-11-29-12-15-32/h4-10,16,29H,2-3,11-15,17H2,1H3
InChIKeyZLKLPWZVFQYCFB-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.08
Rot. Bonds8

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

N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 70691540) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID70691540
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC NameN-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN3CCNCC3)c2)s1
InChIInChI=1S/C25H28F3N5OS/c1-2-3-13-33(23(34)19-7-9-21(10-8-19)25(26,27)28)24-31-30-22(35-24)20-6-4-5-18(16-20)17-32-14-11-29-12-15-32/h4-10,16,29H,2-3,11-15,17H2,1H3
InChIKeyZLKLPWZVFQYCFB-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

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Related Compounds

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CID 3212807
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CID 58390901
2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride
CID 67051838
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3230629
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230545
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 70685212
1-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 82092036
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176
4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 70691540) is N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN3CCNCC3)c2)s1.
What is the InChIKey of N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZLKLPWZVFQYCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-2-3-13-33(23(34)19-7-9-21(10-8-19)25(26,27)28)24-31-30-22(35-24)20-6-4-5-18(16-20)17-32-14-11-29-12-15-32/h4-10,16,29H,2-3,11-15,17H2,1H3.
What are the key properties of N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-butyl-N-[5-[3-(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-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 70691540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).