(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H25N5O2S — CID 169411270

IUPAC(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCc1csc(CNC(=O)[C@@]2(CC)C[C@H]3CC[C@@H]2N3C(=O)c2ccnnc2)n1
InChIInChI=1S/C20H25N5O2S/c1-3-14-12-28-17(24-14)11-21-19(27)20(4-2)9-15-5-6-16(20)25(15)18(26)13-7-8-22-23-10-13/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,21,27)/t15-,16+,20+/m1/s1
InChIKeyXCYHASYHZIWMQZ-GUXCAODWSA-N
MW399.52 g/mol
LogP2.59
Rot. Bonds6

About (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169411270) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169411270
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCc1csc(CNC(=O)[C@@]2(CC)C[C@H]3CC[C@@H]2N3C(=O)c2ccnnc2)n1
InChIInChI=1S/C20H25N5O2S/c1-3-14-12-28-17(24-14)11-21-19(27)20(4-2)9-15-5-6-16(20)25(15)18(26)13-7-8-22-23-10-13/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,21,27)/t15-,16+,20+/m1/s1
InChIKeyXCYHASYHZIWMQZ-GUXCAODWSA-N
XLogP2.59
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169411270) is (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CCc1csc(CNC(=O)[C@@]2(CC)C[C@H]3CC[C@@H]2N3C(=O)c2ccnnc2)n1.
What is the InChIKey of (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XCYHASYHZIWMQZ-GUXCAODWSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-3-14-12-28-17(24-14)11-21-19(27)20(4-2)9-15-5-6-16(20)25(15)18(26)13-7-8-22-23-10-13/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,21,27)/t15-,16+,20+/m1/s1.
What are the key properties of (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169411270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).