N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide

C21H26N4O2S — CID 164769687

About N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide

N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide (PubChem CID 164769687) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide
• PubChem CID: 164769687
• Molecular Formula: C21H26N4O2S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.18
• IUPAC Name: N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide
• SMILES: CC(C)OC(C)(C)c1csc(NC(=O)c2cccn2[C@@H](C)c2ccncc2)n1
• InChI: InChI=1S/C21H26N4O2S/c1-14(2)27-21(4,5)18-13-28-20(23-18)24-19(26)17-7-6-12-25(17)15(3)16-8-10-22-11-9-16/h6-15H,1-5H3,(H,23,24,26)/t15-/m0/s1
• InChIKey: OTTVTKXREQVTLP-HNNXBMFYSA-N
• XLogP: 4.86
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide (CID 164769687) is N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide is CC(C)OC(C)(C)c1csc(NC(=O)c2cccn2[C@@H](C)c2ccncc2)n1.

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

The InChIKey is OTTVTKXREQVTLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(2)27-21(4,5)18-13-28-20(23-18)24-19(26)17-7-6-12-25(17)15(3)16-8-10-22-11-9-16/h6-15H,1-5H3,(H,23,24,26)/t15-/m0/s1.

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

N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 164769687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).