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

C23H26N4O3S — CID 10048781

IUPAC(1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
SMILESCCN1CCC(OC(=O)c2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2C(C)C)C1
InChIInChI=1S/C23H26N4O3S/c1-4-27-10-7-16(12-27)30-23(29)18-11-17(21(28)26-20(18)14(2)3)19-13-31-22(25-19)15-5-8-24-9-6-15/h5-6,8-9,11,13-14,16H,4,7,10,12H2,1-3H3,(H,26,28)
InChIKeyRHCXRXKJFYVMOB-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.93
Rot. Bonds6

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

(1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (PubChem CID 10048781) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
PubChem CID10048781
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
SMILESCCN1CCC(OC(=O)c2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2C(C)C)C1
InChIInChI=1S/C23H26N4O3S/c1-4-27-10-7-16(12-27)30-23(29)18-11-17(21(28)26-20(18)14(2)3)19-13-31-22(25-19)15-5-8-24-9-6-15/h5-6,8-9,11,13-14,16H,4,7,10,12H2,1-3H3,(H,26,28)
InChIKeyRHCXRXKJFYVMOB-UHFFFAOYSA-N
XLogP3.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The IUPAC name of (1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (CID 10048781) is (1-ethylpyrrolidin-3-yl) 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 (1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The canonical SMILES for (1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate is CCN1CCC(OC(=O)c2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2C(C)C)C1.
What is the InChIKey of (1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The InChIKey is RHCXRXKJFYVMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-27-10-7-16(12-27)30-23(29)18-11-17(21(28)26-20(18)14(2)3)19-13-31-22(25-19)15-5-8-24-9-6-15/h5-6,8-9,11,13-14,16H,4,7,10,12H2,1-3H3,(H,26,28).
What are the key properties of (1-ethylpyrrolidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
(1-ethylpyrrolidin-3-yl) 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 438.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrolidin-3-yl) 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 10048781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).