4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C17H20F3N7O2S — CID 1398679

IUPAC4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C17H20F3N7O2S/c1-10-9-11(2)22-15(21-10)27-7-5-26(6-8-27)13(29)4-3-12(28)23-16-25-24-14(30-16)17(18,19)20/h9H,3-8H2,1-2H3,(H,23,25,28)
InChIKeyGIJFGVDWCBNUBH-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.03
Rot. Bonds5

About 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 1398679) has the molecular formula C17H20F3N7O2S and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID1398679
Molecular FormulaC17H20F3N7O2S
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C17H20F3N7O2S/c1-10-9-11(2)22-15(21-10)27-7-5-26(6-8-27)13(29)4-3-12(28)23-16-25-24-14(30-16)17(18,19)20/h9H,3-8H2,1-2H3,(H,23,25,28)
InChIKeyGIJFGVDWCBNUBH-UHFFFAOYSA-N
XLogP2.03
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 1398679) is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)n1.
What is the InChIKey of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is GIJFGVDWCBNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7O2S/c1-10-9-11(2)22-15(21-10)27-7-5-26(6-8-27)13(29)4-3-12(28)23-16-25-24-14(30-16)17(18,19)20/h9H,3-8H2,1-2H3,(H,23,25,28).
What are the key properties of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 443.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 1398679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).