3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid

C26H33N5O4S — CID 11756112

IUPAC3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCOCC4)ccn3)n2)cn1
InChIInChI=1S/C26H33N5O4S/c1-34-24-6-5-19(17-29-24)20(15-26(32)33)14-21-18-36-25(30-21)4-2-3-8-27-23-16-22(7-9-28-23)31-10-12-35-13-11-31/h5-7,9,16-18,20H,2-4,8,10-15H2,1H3,(H,27,28)(H,32,33)
InChIKeyLBBYDFXRXWGQLT-UHFFFAOYSA-N
MW511.65 g/mol
LogP4.01
Rot. Bonds13

About 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid

3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 11756112) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID11756112
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCOCC4)ccn3)n2)cn1
InChIInChI=1S/C26H33N5O4S/c1-34-24-6-5-19(17-29-24)20(15-26(32)33)14-21-18-36-25(30-21)4-2-3-8-27-23-16-22(7-9-28-23)31-10-12-35-13-11-31/h5-7,9,16-18,20H,2-4,8,10-15H2,1H3,(H,27,28)(H,32,33)
InChIKeyLBBYDFXRXWGQLT-UHFFFAOYSA-N
XLogP4.01
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(2-(4-(4-thiomorpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10007481
3-(6-Methoxypyridin-3-yl)-4-(2-(3-(1-methyl-1,2,3,4-tetrahydropyrido[3,2-b]pyrazin-6-yl)propyl)thiazol-4-yl)butanoic acid
CID 10073290
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(2-(4-(4-morpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10256274
3-(6-Methoxypyridin-3-yl)-4-(2-(4-(4-(pyrrolidin-1-yl)pyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10391088
3-(6-Methoxypyridin-3-yl)-4-(2-(4-(4-thiomorpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10414569
3-(6-Methoxypyridin-3-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10479033
3-(3-Fluoro-4-methoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 10479802
US9120785, Example 14-2
CID 90092164
Ethyl 3-(3-fluoro-4-methoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoate
CID 21934514
4-[1-Hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 86291089
4-[(1S)-1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 118898755
4-[(1R)-1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 118898767

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (CID 11756112) is 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCOCC4)ccn3)n2)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is LBBYDFXRXWGQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-34-24-6-5-19(17-29-24)20(15-26(32)33)14-21-18-36-25(30-21)4-2-3-8-27-23-16-22(7-9-28-23)31-10-12-35-13-11-31/h5-7,9,16-18,20H,2-4,8,10-15H2,1H3,(H,27,28)(H,32,33).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 511.65 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 11756112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).