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

C19H27N7O2S — CID 1399900

IUPAC4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)s1
InChIInChI=1S/C19H27N7O2S/c1-4-5-16-23-24-19(29-16)22-15(27)6-7-17(28)25-8-10-26(11-9-25)18-20-13(2)12-14(3)21-18/h12H,4-11H2,1-3H3,(H,22,24,27)
InChIKeyBETYEEBQUBTSHB-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.96
Rot. Bonds7

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

4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 1399900) has the molecular formula C19H27N7O2S and a molecular weight of 417.54 g/mol. Its IUPAC name is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID1399900
Molecular FormulaC19H27N7O2S
Molecular Weight417.54 g/mol
Exact Mass417.19
IUPAC Name4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)s1
InChIInChI=1S/C19H27N7O2S/c1-4-5-16-23-24-19(29-16)22-15(27)6-7-17(28)25-8-10-26(11-9-25)18-20-13(2)12-14(3)21-18/h12H,4-11H2,1-3H3,(H,22,24,27)
InChIKeyBETYEEBQUBTSHB-UHFFFAOYSA-N
XLogP1.96
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (5-methyl-[1,3,4]thiadiazol-2-yl)-amide
CID 653906
4-[4-(4,6-Dimethyl-pyrimidin-2-yl)-piperazin-1-yl]-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-4-oxo-butyramide
CID 1413518
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (5-methyl-[1,3,4]thiadiazol-2-yl)-amide
CID 646796
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 649062
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 656187
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224249
4-[4-(4,6-Dimethyl-pyrimidin-2-yl)-piperazin-1-yl]-N-(5-isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-butyramide
CID 1416624
1-(4,6-dimethylpyrimidin-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 3224248
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3434391
1-(4,6-dimethylpyrimidin-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 3224189
4-(4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1398679
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 132415590

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-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-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 1399900) is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-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-propyl-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-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)s1.
What is the InChIKey of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is BETYEEBQUBTSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2S/c1-4-5-16-23-24-19(29-16)22-15(27)6-7-17(28)25-8-10-26(11-9-25)18-20-13(2)12-14(3)21-18/h12H,4-11H2,1-3H3,(H,22,24,27).
What are the key properties of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 417.54 g/mol, XLogP of 1.96, 7 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-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 1399900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).