bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone

C39H44N6O3S2 — CID 175486139

IUPACbis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone
SMILESCCc1ccc(CCOc2ccc(CC3SC(N)=NC3C(=O)C3N=C(N)SC3Cc3ccc(OCCc4ccc(CC)cn4)cc3)cc2)nc1
InChIInChI=1S/C39H44N6O3S2/c1-3-25-5-11-29(42-23-25)17-19-47-31-13-7-27(8-14-31)21-33-35(44-38(40)49-33)37(46)36-34(50-39(41)45-36)22-28-9-15-32(16-10-28)48-20-18-30-12-6-26(4-2)24-43-30/h5-16,23-24,33-36H,3-4,17-22H2,1-2H3,(H2,40,44)(H2,41,45)
InChIKeyLHWMDLNPWJACKT-UHFFFAOYSA-N
MW708.95 g/mol
LogP5.80
Rot. Bonds16

About bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone

bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone (PubChem CID 175486139) has the molecular formula C39H44N6O3S2 and a molecular weight of 708.95 g/mol. Its IUPAC name is bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Namebis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone
PubChem CID175486139
Molecular FormulaC39H44N6O3S2
Molecular Weight708.95 g/mol
Exact Mass708.29
IUPAC Namebis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone
SMILESCCc1ccc(CCOc2ccc(CC3SC(N)=NC3C(=O)C3N=C(N)SC3Cc3ccc(OCCc4ccc(CC)cn4)cc3)cc2)nc1
InChIInChI=1S/C39H44N6O3S2/c1-3-25-5-11-29(42-23-25)17-19-47-31-13-7-27(8-14-31)21-33-35(44-38(40)49-33)37(46)36-34(50-39(41)45-36)22-28-9-15-32(16-10-28)48-20-18-30-12-6-26(4-2)24-43-30/h5-16,23-24,33-36H,3-4,17-22H2,1-2H3,(H2,40,44)(H2,41,45)
InChIKeyLHWMDLNPWJACKT-UHFFFAOYSA-N
XLogP5.80
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 87897089
CID 87897089
3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58579208
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
CID 56947424
2-ethyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-methylidene-1,3-thiazole
CID 134240381
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid
CID 56947425
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione
CID 58579210
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl propyl carbonate
CID 58096445
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione
CID 118213329
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
4-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine
CID 18687650

Frequently Asked Questions

What is the IUPAC name of bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone?
The IUPAC name of bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone (CID 175486139) is bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone?
The canonical SMILES for bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone is CCc1ccc(CCOc2ccc(CC3SC(N)=NC3C(=O)C3N=C(N)SC3Cc3ccc(OCCc4ccc(CC)cn4)cc3)cc2)nc1.
What is the InChIKey of bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone?
The InChIKey is LHWMDLNPWJACKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O3S2/c1-3-25-5-11-29(42-23-25)17-19-47-31-13-7-27(8-14-31)21-33-35(44-38(40)49-33)37(46)36-34(50-39(41)45-36)22-28-9-15-32(16-10-28)48-20-18-30-12-6-26(4-2)24-43-30/h5-16,23-24,33-36H,3-4,17-22H2,1-2H3,(H2,40,44)(H2,41,45).
What are the key properties of bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone?
bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone has a molecular weight of 708.95 g/mol, XLogP of 5.80, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 175486139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).