3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid

C26H33N5O4S — CID 59366189

IUPAC3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C26H33N5O4S/c1-35-22-6-5-18-4-2-9-27-24(18)25(22)30-11-3-10-29(14-15-30)21(16-23(33)34)20-17-36-26(28-20)31-12-7-19(32)8-13-31/h2,4-6,9,17,19,21,32H,3,7-8,10-16H2,1H3,(H,33,34)
InChIKeyLQQLYKRKECJRAH-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.39
Rot. Bonds7

About 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid

3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid (PubChem CID 59366189) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid
PubChem CID59366189
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C26H33N5O4S/c1-35-22-6-5-18-4-2-9-27-24(18)25(22)30-11-3-10-29(14-15-30)21(16-23(33)34)20-17-36-26(28-20)31-12-7-19(32)8-13-31/h2,4-6,9,17,19,21,32H,3,7-8,10-16H2,1H3,(H,33,34)
InChIKeyLQQLYKRKECJRAH-UHFFFAOYSA-N
XLogP3.39
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
CID 70893896
1-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 70823321
3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46203725
(3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 70893829
3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine
CID 160978193
4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine
CID 70893908
4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole
CID 46204060
1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 70823542
1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol
CID 70893830
3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 70893767
cyclopentyl-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone;3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(oxolan-2-ylmethyl)-3-(1-phenylpyrazol-3-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 160517579
3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide
CID 70893835

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid (CID 59366189) is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCC(O)CC3)n2)CC1.
What is the InChIKey of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is LQQLYKRKECJRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-35-22-6-5-18-4-2-9-27-24(18)25(22)30-11-3-10-29(14-15-30)21(16-23(33)34)20-17-36-26(28-20)31-12-7-19(32)8-13-31/h2,4-6,9,17,19,21,32H,3,7-8,10-16H2,1H3,(H,33,34).
What are the key properties of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid?
3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 511.65 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 59366189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).