2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one

C43H48N10OS2 — CID 150607344

IUPAC2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIInChI=1S/C43H48N10OS2/c1-31(52-21-17-50(18-22-52)29-33-13-15-44-39(25-33)48-42-46-27-37(55-42)35-9-5-3-6-10-35)41(54)32(2)53-23-19-51(20-24-53)30-34-14-16-45-40(26-34)49-43-47-28-38(56-43)36-11-7-4-8-12-36/h3-16,25-28,31-32H,17-24,29-30H2,1-2H3,(H,44,46,48)(H,45,47,49)
InChIKeyITDPTWHRYPLXTF-UHFFFAOYSA-N
MW785.06 g/mol
LogP7.49
Rot. Bonds14

About 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one

2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one (PubChem CID 150607344) has the molecular formula C43H48N10OS2 and a molecular weight of 785.06 g/mol. Its IUPAC name is 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one
PubChem CID150607344
Molecular FormulaC43H48N10OS2
Molecular Weight785.06 g/mol
Exact Mass784.35
IUPAC Name2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIInChI=1S/C43H48N10OS2/c1-31(52-21-17-50(18-22-52)29-33-13-15-44-39(25-33)48-42-46-27-37(55-42)35-9-5-3-6-10-35)41(54)32(2)53-23-19-51(20-24-53)30-34-14-16-45-40(26-34)49-43-47-28-38(56-43)36-11-7-4-8-12-36/h3-16,25-28,31-32H,17-24,29-30H2,1-2H3,(H,44,46,48)(H,45,47,49)
InChIKeyITDPTWHRYPLXTF-UHFFFAOYSA-N
XLogP7.49
TPSA105.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.06
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one (CID 150607344) is 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one is CC(C(=O)C(C)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1.
What is the InChIKey of 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one?
The InChIKey is ITDPTWHRYPLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N10OS2/c1-31(52-21-17-50(18-22-52)29-33-13-15-44-39(25-33)48-42-46-27-37(55-42)35-9-5-3-6-10-35)41(54)32(2)53-23-19-51(20-24-53)30-34-14-16-45-40(26-34)49-43-47-28-38(56-43)36-11-7-4-8-12-36/h3-16,25-28,31-32H,17-24,29-30H2,1-2H3,(H,44,46,48)(H,45,47,49).
What are the key properties of 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one?
2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one has a molecular weight of 785.06 g/mol, XLogP of 7.49, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 150607344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).