1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C22H19N5O2S — CID 154695195

About 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 154695195) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 154695195
• Molecular Formula: C22H19N5O2S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc([C@@H]2C[C@@H](c3ccccn3)O2)cs1)c1cccn1Cc1ccncc1
• InChI: InChI=1S/C22H19N5O2S/c28-21(18-5-3-11-27(18)13-15-6-9-23-10-7-15)26-22-25-17(14-30-22)20-12-19(29-20)16-4-1-2-8-24-16/h1-11,14,19-20H,12-13H2,(H,25,26,28)/t19-,20-/m0/s1
• InChIKey: OBZGFEVDGSXVCE-PMACEKPBSA-N
• XLogP: 4.24
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 154695195) is 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The canonical SMILES for 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is O=C(Nc1nc([C@@H]2C[C@@H](c3ccccn3)O2)cs1)c1cccn1Cc1ccncc1.

What is the InChIKey of 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The InChIKey is OBZGFEVDGSXVCE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-21(18-5-3-11-27(18)13-15-6-9-23-10-7-15)26-22-25-17(14-30-22)20-12-19(29-20)16-4-1-2-8-24-16/h1-11,14,19-20H,12-13H2,(H,25,26,28)/t19-,20-/m0/s1.

What are the key properties of 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 154695195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).