3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate

C24H30N4O3S — CID 10389267

IUPAC3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
SMILESCCN(CC)CCCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C24H30N4O3S/c1-5-28(6-2)12-7-13-31-24(30)19-14-18(22(29)27-21(19)16(3)4)20-15-32-23(26-20)17-8-10-25-11-9-17/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,27,29)
InChIKeyIRLVKSQKZPUCOP-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.57
Rot. Bonds10

About 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate

3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (PubChem CID 10389267) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
PubChem CID10389267
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
SMILESCCN(CC)CCCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C24H30N4O3S/c1-5-28(6-2)12-7-13-31-24(30)19-14-18(22(29)27-21(19)16(3)4)20-15-32-23(26-20)17-8-10-25-11-9-17/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,27,29)
InChIKeyIRLVKSQKZPUCOP-UHFFFAOYSA-N
XLogP4.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Ethyl 2-ethyl-6-oxo-5-(2-(4-pyridinyl)-1,3-thiazol-4-yl)-1,6-dihydro-3-pyridinecarboxylate
CID 9820021
ethyl 5-[2-[2-[2-(diethylamino)ethylamino]-4-pyridinyl]-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 9981456
Ethyl 2-cyclopropyl-6-oxo-5-(2-(4-pyridinyl)-1,3-thiazol-4-yl)-1,6-dihydro-3-pyridinecarboxylate
CID 9999043
Ethyl 5-(2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl)-2-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CID 10068087
(1-methylpiperidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10094686
ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 10250263
2-Isopropyl-6-oxo-5-(2-pyridin-4-yl-thiazol-4-yl)-1,6-dihydro-pyridine-3-carboxylic acid 2-pyrrolidin-1-yl-ethyl ester
CID 10252593
ethyl 6-oxo-2-propyl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10339079
2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10366241
ethyl 6-oxo-2-(phenylmethoxymethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10366345
Ethyl 2-methyl-6-oxo-5-(2-(2-(amino)-4-pyridinyl)-1,3-thiazol-4-yl)-1,6-dihydro-3-pyridinecarboxylate
CID 10405971
2-Isopropyl-6-oxo-5-(2-pyridin-4-yl-thiazol-4-yl)-1,6-dihydro-pyridine-3-carboxylic acid 2-diethylamino-ethyl ester
CID 10433386

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The IUPAC name of 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (CID 10389267) is 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The canonical SMILES for 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate is CCN(CC)CCCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C.
What is the InChIKey of 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The InChIKey is IRLVKSQKZPUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-5-28(6-2)12-7-13-31-24(30)19-14-18(22(29)27-21(19)16(3)4)20-15-32-23(26-20)17-8-10-25-11-9-17/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,27,29).
What are the key properties of 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10389267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).