1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine

C17H29N3S — CID 102545681

IUPAC1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine
SMILESCc1cc(N2CCN(C(C)C)CC2)ncc1SC(C)(C)C
InChIInChI=1S/C17H29N3S/c1-13(2)19-7-9-20(10-8-19)16-11-14(3)15(12-18-16)21-17(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyKFXKVALXUXVQSB-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.81
Rot. Bonds3

About 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine

1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine (PubChem CID 102545681) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine
PubChem CID102545681
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine
SMILESCc1cc(N2CCN(C(C)C)CC2)ncc1SC(C)(C)C
InChIInChI=1S/C17H29N3S/c1-13(2)19-7-9-20(10-8-19)16-11-14(3)15(12-18-16)21-17(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyKFXKVALXUXVQSB-UHFFFAOYSA-N
XLogP3.81
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine?
The IUPAC name of 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine (CID 102545681) is 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine is Cc1cc(N2CCN(C(C)C)CC2)ncc1SC(C)(C)C.
What is the InChIKey of 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine?
The InChIKey is KFXKVALXUXVQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-13(2)19-7-9-20(10-8-19)16-11-14(3)15(12-18-16)21-17(4,5)6/h11-13H,7-10H2,1-6H3.
What are the key properties of 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine?
1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine has a molecular weight of 307.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine is sourced from PubChem (CID 102545681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).