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

C20H22F3N5O2S — CID 11604870

IUPACN-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCC1CC1)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H22F3N5O2S/c21-20(22,23)15-4-2-1-3-14(15)18(30)27-9-11-28(12-10-27)19-26-25-17(31-19)16(29)24-8-7-13-5-6-13/h1-4,13H,5-12H2,(H,24,29)
InChIKeyMJCAACPZUYMYPW-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.05
Rot. Bonds6

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

N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11604870) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID11604870
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCC1CC1)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H22F3N5O2S/c21-20(22,23)15-4-2-1-3-14(15)18(30)27-9-11-28(12-10-27)19-26-25-17(31-19)16(29)24-8-7-13-5-6-13/h1-4,13H,5-12H2,(H,24,29)
InChIKeyMJCAACPZUYMYPW-UHFFFAOYSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 11604870) is N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCCC1CC1)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MJCAACPZUYMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c21-20(22,23)15-4-2-1-3-14(15)18(30)27-9-11-28(12-10-27)19-26-25-17(31-19)16(29)24-8-7-13-5-6-13/h1-4,13H,5-12H2,(H,24,29).
What are the key properties of N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 453.49 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-(2-cyclopropylethyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11604870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).