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

C22H27ClN4O4S — CID 23144118

IUPACN-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride
SMILESCCCC(=O)c1sc(NC(=O)c2ccnc(COCCN(C)C)c2)nc1-c1ccco1.Cl
InChIInChI=1S/C22H26N4O4S.ClH/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);1H
InChIKeyWFLURMFZJLBTPE-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.53
Rot. Bonds11

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

N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride (PubChem CID 23144118) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 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;hydrochloride.

Molecular Properties

Compound NameN-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride
PubChem CID23144118
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC NameN-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride
SMILESCCCC(=O)c1sc(NC(=O)c2ccnc(COCCN(C)C)c2)nc1-c1ccco1.Cl
InChIInChI=1S/C22H26N4O4S.ClH/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);1H
InChIKeyWFLURMFZJLBTPE-UHFFFAOYSA-N
XLogP4.53
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.53
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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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;hydrochloride?
The IUPAC name of N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride (CID 23144118) is N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride is CCCC(=O)c1sc(NC(=O)c2ccnc(COCCN(C)C)c2)nc1-c1ccco1.Cl.
What is the InChIKey of N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride?
The InChIKey is WFLURMFZJLBTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S.ClH/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);1H.
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;hydrochloride?
N-[5-butanoyl-4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[2-(dimethylamino)ethoxymethyl]pyridine-4-carboxamide;hydrochloride has a molecular weight of 479.00 g/mol, XLogP of 4.53, 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;hydrochloride is sourced from PubChem (CID 23144118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).