N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide

C19H26N6O2S — CID 1398113

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIInChI=1S/C19H26N6O2S/c1-14(2)13-17-22-23-19(28-17)21-16(26)6-7-18(27)25-11-9-24(10-12-25)15-5-3-4-8-20-15/h3-5,8,14H,6-7,9-13H2,1-2H3,(H,21,23,26)
InChIKeyZOGDPIRGEBJBOG-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.20
Rot. Bonds7

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide (PubChem CID 1398113) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
PubChem CID1398113
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIInChI=1S/C19H26N6O2S/c1-14(2)13-17-22-23-19(28-17)21-16(26)6-7-18(27)25-11-9-24(10-12-25)15-5-3-4-8-20-15/h3-5,8,14H,6-7,9-13H2,1-2H3,(H,21,23,26)
InChIKeyZOGDPIRGEBJBOG-UHFFFAOYSA-N
XLogP2.20
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide (CID 1398113) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide is CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
The InChIKey is ZOGDPIRGEBJBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-14(2)13-17-22-23-19(28-17)21-16(26)6-7-18(27)25-11-9-24(10-12-25)15-5-3-4-8-20-15/h3-5,8,14H,6-7,9-13H2,1-2H3,(H,21,23,26).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide has a molecular weight of 402.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide is sourced from PubChem (CID 1398113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).