(1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H26N6O3S — CID 169420406

About (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169420406) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 169420406
• Molecular Formula: C20H26N6O3S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.18
• IUPAC Name: (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: CNC(=O)CNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1c(C)ncn1C
• InChI: InChI=1S/C20H26N6O3S/c1-12-17(25(3)10-23-12)18(28)26-14-4-5-15(26)20(7-14,6-13-9-30-11-24-13)19(29)22-8-16(27)21-2/h9-11,14-15H,4-8H2,1-3H3,(H,21,27)(H,22,29)/t14-,15+,20+/m1/s1
• InChIKey: NFZIPWBBQJXYFW-SIFCLUCFSA-N
• XLogP: 0.65
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169420406) is (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CNC(=O)CNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1c(C)ncn1C.

What is the InChIKey of (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is NFZIPWBBQJXYFW-SIFCLUCFSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-12-17(25(3)10-23-12)18(28)26-14-4-5-15(26)20(7-14,6-13-9-30-11-24-13)19(29)22-8-16(27)21-2/h9-11,14-15H,4-8H2,1-3H3,(H,21,27)(H,22,29)/t14-,15+,20+/m1/s1.

What are the key properties of (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

(1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169420406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).