(E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine

C21H24N4O4S — CID 157474822

IUPAC(E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
SMILESO=C(O)/C=C/C(=O)O.c1csc(Cn2c(CC3CCNCC3)nc3cccnc32)c1
InChIInChI=1S/C17H20N4S.C4H4O4/c1-4-15-17(19-7-1)21(12-14-3-2-10-22-14)16(20-15)11-13-5-8-18-9-6-13;5-3(6)1-2-4(7)8/h1-4,7,10,13,18H,5-6,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBVLVGMJJXKNYSH-WLHGVMLRSA-N
MW428.51 g/mol
LogP2.80
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine

(E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 157474822) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID157474822
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
SMILESO=C(O)/C=C/C(=O)O.c1csc(Cn2c(CC3CCNCC3)nc3cccnc32)c1
InChIInChI=1S/C17H20N4S.C4H4O4/c1-4-15-17(19-7-1)21(12-14-3-2-10-22-14)16(20-15)11-13-5-8-18-9-6-13;5-3(6)1-2-4(7)8/h1-4,7,10,13,18H,5-6,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBVLVGMJJXKNYSH-WLHGVMLRSA-N
XLogP2.80
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethyl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine;oxalic acid
CID 159440701
2-(oxan-3-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117164115
2-pyrrolidin-3-yl-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117160618
3-(oxan-4-ylmethyl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161542
3-(2,2-dimethylpropyl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161648
3-(oxolan-2-ylmethyl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161594
3-(piperidin-2-ylmethyl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161603
3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride
CID 175667306
3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine
CID 79289173
3-(oxan-4-yl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161522
2-(oxolan-2-ylmethyl)-3-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117163243
2-(pyrrolidin-3-ylmethyl)-3-(thian-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161141

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine (CID 157474822) is (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine is O=C(O)/C=C/C(=O)O.c1csc(Cn2c(CC3CCNCC3)nc3cccnc32)c1.
What is the InChIKey of (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is BVLVGMJJXKNYSH-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N4S.C4H4O4/c1-4-15-17(19-7-1)21(12-14-3-2-10-22-14)16(20-15)11-13-5-8-18-9-6-13;5-3(6)1-2-4(7)8/h1-4,7,10,13,18H,5-6,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine?
(E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 428.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 157474822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).