N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide

C19H22F3N5O2S — CID 11517830

IUPACN-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C19H22F3N5O2S/c1-2-3-8-23-15(28)16-24-25-18(30-16)27-11-9-26(10-12-27)17(29)13-6-4-5-7-14(13)19(20,21)22/h4-7H,2-3,8-12H2,1H3,(H,23,28)
InChIKeyAJRZPERIYXJFDO-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.05
Rot. Bonds6

About N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide

N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11517830) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID11517830
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC NameN-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C19H22F3N5O2S/c1-2-3-8-23-15(28)16-24-25-18(30-16)27-11-9-26(10-12-27)17(29)13-6-4-5-7-14(13)19(20,21)22/h4-7H,2-3,8-12H2,1H3,(H,23,28)
InChIKeyAJRZPERIYXJFDO-UHFFFAOYSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 11517830) is N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is CCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AJRZPERIYXJFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-2-3-8-23-15(28)16-24-25-18(30-16)27-11-9-26(10-12-27)17(29)13-6-4-5-7-14(13)19(20,21)22/h4-7H,2-3,8-12H2,1H3,(H,23,28).
What are the key properties of N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11517830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).