6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one

C20H30N6OS — CID 126914140

IUPAC6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CC4)s3)CC2)n1
InChIInChI=1S/C20H30N6OS/c1-20(2,3)16-6-7-18(27)26(23-16)13-12-24-8-10-25(11-9-24)14-17-21-22-19(28-17)15-4-5-15/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyBXEMZEWQQYALQH-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.09
Rot. Bonds6

About 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914140) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126914140
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Name6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CC4)s3)CC2)n1
InChIInChI=1S/C20H30N6OS/c1-20(2,3)16-6-7-18(27)26(23-16)13-12-24-8-10-25(11-9-24)14-17-21-22-19(28-17)15-4-5-15/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyBXEMZEWQQYALQH-UHFFFAOYSA-N
XLogP2.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914140) is 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CC4)s3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is BXEMZEWQQYALQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-20(2,3)16-6-7-18(27)26(23-16)13-12-24-8-10-25(11-9-24)14-17-21-22-19(28-17)15-4-5-15/h6-7,15H,4-5,8-14H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 402.57 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).