5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C24H24F2N4OS — CID 169172889

IUPAC5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1CCN(C/C=C/c2ccccc2)CC1)c1nnc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C24H24F2N4OS/c25-19-8-9-20(21(26)15-19)23-28-29-24(32-23)22(31)27-16-18-10-13-30(14-11-18)12-4-7-17-5-2-1-3-6-17/h1-9,15,18H,10-14,16H2,(H,27,31)/b7-4+
InChIKeyBBJORGMTFHTDFB-QPJJXVBHSA-N
MW454.55 g/mol
LogP4.64
Rot. Bonds7

About 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 169172889) has the molecular formula C24H24F2N4OS and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID169172889
Molecular FormulaC24H24F2N4OS
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1CCN(C/C=C/c2ccccc2)CC1)c1nnc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C24H24F2N4OS/c25-19-8-9-20(21(26)15-19)23-28-29-24(32-23)22(31)27-16-18-10-13-30(14-11-18)12-4-7-17-5-2-1-3-6-17/h1-9,15,18H,10-14,16H2,(H,27,31)/b7-4+
InChIKeyBBJORGMTFHTDFB-QPJJXVBHSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 169172889) is 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCC1CCN(C/C=C/c2ccccc2)CC1)c1nnc(-c2ccc(F)cc2F)s1.
What is the InChIKey of 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BBJORGMTFHTDFB-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H24F2N4OS/c25-19-8-9-20(21(26)15-19)23-28-29-24(32-23)22(31)27-16-18-10-13-30(14-11-18)12-4-7-17-5-2-1-3-6-17/h1-9,15,18H,10-14,16H2,(H,27,31)/b7-4+.
What are the key properties of 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 169172889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).