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

C26H33N5O3S2 — CID 10414569

IUPAC3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCSCC4)ccn3)n2)cn1
InChIInChI=1S/C26H33N5O3S2/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)
InChIKeyTUBIMZBESOVRAC-UHFFFAOYSA-N
MW527.72 g/mol
LogP4.73
Rot. Bonds13

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

3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 10414569) has the molecular formula C26H33N5O3S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10414569
Molecular FormulaC26H33N5O3S2
Molecular Weight527.72 g/mol
Exact Mass527.20
IUPAC Name3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCSCC4)ccn3)n2)cn1
InChIInChI=1S/C26H33N5O3S2/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)
InChIKeyTUBIMZBESOVRAC-UHFFFAOYSA-N
XLogP4.73
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
3-(3,5-Dimethoxyphenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10073952
(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
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(2-(4-(4-(pyrrolidin-1-yl)pyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10391556
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
3-(6-Methoxypyridin-3-yl)-4-(2-(4-(4-morpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 11756112
2-[4-[[2-(6-methoxy-3-pyridinyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 76332346
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

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (CID 10414569) is 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-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-thiomorpholin-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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCSCC4)ccn3)n2)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is TUBIMZBESOVRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S2/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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
3-(6-methoxy-3-pyridinyl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 527.72 g/mol, XLogP of 4.73, 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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 10414569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).