2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one

C33H38Cl2N6O3S2 — CID 151572827

IUPAC2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one
SMILESO=C(C(COCc1cccs1)N1CCN(c2ccc(Cl)cn2)CC1)C(COCc1cccs1)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C33H38Cl2N6O3S2/c34-25-5-7-31(36-19-25)40-13-9-38(10-14-40)29(23-43-21-27-3-1-17-45-27)33(42)30(24-44-22-28-4-2-18-46-28)39-11-15-41(16-12-39)32-8-6-26(35)20-37-32/h1-8,17-20,29-30H,9-16,21-24H2
InChIKeyQEUWDUPVEYTIME-UHFFFAOYSA-N
MW701.75 g/mol
LogP5.59
Rot. Bonds14

About 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one

2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one (PubChem CID 151572827) has the molecular formula C33H38Cl2N6O3S2 and a molecular weight of 701.75 g/mol. Its IUPAC name is 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one
PubChem CID151572827
Molecular FormulaC33H38Cl2N6O3S2
Molecular Weight701.75 g/mol
Exact Mass700.18
IUPAC Name2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one
SMILESO=C(C(COCc1cccs1)N1CCN(c2ccc(Cl)cn2)CC1)C(COCc1cccs1)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C33H38Cl2N6O3S2/c34-25-5-7-31(36-19-25)40-13-9-38(10-14-40)29(23-43-21-27-3-1-17-45-27)33(42)30(24-44-22-28-4-2-18-46-28)39-11-15-41(16-12-39)32-8-6-26(35)20-37-32/h1-8,17-20,29-30H,9-16,21-24H2
InChIKeyQEUWDUPVEYTIME-UHFFFAOYSA-N
XLogP5.59
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one?
The IUPAC name of 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one (CID 151572827) is 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one?
The canonical SMILES for 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one is O=C(C(COCc1cccs1)N1CCN(c2ccc(Cl)cn2)CC1)C(COCc1cccs1)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one?
The InChIKey is QEUWDUPVEYTIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N6O3S2/c34-25-5-7-31(36-19-25)40-13-9-38(10-14-40)29(23-43-21-27-3-1-17-45-27)33(42)30(24-44-22-28-4-2-18-46-28)39-11-15-41(16-12-39)32-8-6-26(35)20-37-32/h1-8,17-20,29-30H,9-16,21-24H2.
What are the key properties of 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one?
2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one has a molecular weight of 701.75 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1,5-bis(thiophen-2-ylmethoxy)pentan-3-one is sourced from PubChem (CID 151572827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).