N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide

C22H26N4O4S — CID 23144119

IUPACN-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide
SMILESCCCC(=O)c1sc(NC(=O)c2ccnc(COCCN(C)C)c2)nc1-c1ccco1
InChIInChI=1S/C22H26N4O4S/c1-4-6-17(27)20-19(18-7-5-11-30-18)24-22(31-20)25-21(28)15-8-9-23-16(13-15)14-29-12-10-26(2)3/h5,7-9,11,13H,4,6,10,12,14H2,1-3H3,(H,24,25,28)
InChIKeyOKLYHISFFTXNFZ-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.11
Rot. Bonds11

About N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide

N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide (PubChem CID 23144119) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide
PubChem CID23144119
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide
SMILESCCCC(=O)c1sc(NC(=O)c2ccnc(COCCN(C)C)c2)nc1-c1ccco1
InChIInChI=1S/C22H26N4O4S/c1-4-6-17(27)20-19(18-7-5-11-30-18)24-22(31-20)25-21(28)15-8-9-23-16(13-15)14-29-12-10-26(2)3/h5,7-9,11,13H,4,6,10,12,14H2,1-3H3,(H,24,25,28)
InChIKeyOKLYHISFFTXNFZ-UHFFFAOYSA-N
XLogP4.11
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Furan-2-carboxylic acid (4-phenyl-5-pyridin-4-yl-thiazol-2-yl)-amide
CID 72197880
2-(5-methyl-2-furyl)-N-1,3-thiazol-2-yl-4-quinolinecarboxamide
CID 1358325
(2-(Benzyl(furan-2-ylmethyl)amino)-4-(furan-2-yl)thiazol-5-yl)(phenyl)methanone
CID 25211166
(4-(Furan-2-yl)-2-(furan-2-ylmethylamino)thiazol-5-yl)(phenyl)methanone
CID 25211167
(4-(Furan-2-yl)-2-(methylamino)thiazol-5-yl)(phenyl)methanone
CID 44581364
(4-(Furan-2-yl)-2-(isobutylamino)thiazol-5-yl)(phenyl)methanone
CID 44581365
(4-(Furan-2-yl)-2-(2-methoxyethylamino)thiazol-5-yl)(phenyl)methanone
CID 44581366
N-(2-(5-benzoyl-4-(furan-2-yl)thiazol-2-ylamino)ethyl)acetamide
CID 44581368
1-(4-(5-Benzoyl-4-(furan-2-yl)thiazol-2-ylamino)piperidin-1-yl)ethanone
CID 44581369
(4-(Furan-2-yl)-2-(3-phenylpropylamino)thiazol-5-yl)(phenyl)methanone
CID 44581429
(4-(Furan-2-yl)-2-((furan-2-ylmethyl)(methyl)amino)thiazol-5-yl)(phenyl)methanone
CID 44581432
Sipagladenant
CID 23144148

Frequently Asked Questions

What is the IUPAC name of N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide?
The IUPAC name of N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide (CID 23144119) is N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide is CCCC(=O)c1sc(NC(=O)c2ccnc(COCCN(C)C)c2)nc1-c1ccco1.
What is the InChIKey of N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide?
The InChIKey is OKLYHISFFTXNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-4-6-17(27)20-19(18-7-5-11-30-18)24-22(31-20)25-21(28)15-8-9-23-16(13-15)14-29-12-10-26(2)3/h5,7-9,11,13H,4,6,10,12,14H2,1-3H3,(H,24,25,28).
What are the key properties of N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide?
N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide is sourced from PubChem (CID 23144119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).