(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H23FN4O2S — CID 67285852

IUPAC(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCN(C)c1nc(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2C(N)=O)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H23FN4O2S/c1-3-24(2)20-23-15(17(28-20)11-4-7-13(21)8-5-11)19(27)25-14-9-6-12(10-14)16(25)18(22)26/h4-5,7-8,12,14,16H,3,6,9-10H2,1-2H3,(H2,22,26)/t12-,14+,16-/m1/s1
InChIKeyUQXBTDBRFKAJOD-IVMMDQJWSA-N
MW402.50 g/mol
LogP2.88
Rot. Bonds5

About (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 67285852) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID67285852
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCN(C)c1nc(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2C(N)=O)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H23FN4O2S/c1-3-24(2)20-23-15(17(28-20)11-4-7-13(21)8-5-11)19(27)25-14-9-6-12(10-14)16(25)18(22)26/h4-5,7-8,12,14,16H,3,6,9-10H2,1-2H3,(H2,22,26)/t12-,14+,16-/m1/s1
InChIKeyUQXBTDBRFKAJOD-IVMMDQJWSA-N
XLogP2.88
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 67285852) is (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCN(C)c1nc(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2C(N)=O)c(-c2ccc(F)cc2)s1.
What is the InChIKey of (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UQXBTDBRFKAJOD-IVMMDQJWSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-3-24(2)20-23-15(17(28-20)11-4-7-13(21)8-5-11)19(27)25-14-9-6-12(10-14)16(25)18(22)26/h4-5,7-8,12,14,16H,3,6,9-10H2,1-2H3,(H2,22,26)/t12-,14+,16-/m1/s1.
What are the key properties of (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 67285852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).