2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide

C27H32N4O4S — CID 118473389

About 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide

2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 118473389) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 118473389
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(=O)Nc1nc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccc(OC(C)C)cc4)C3)cc2)cs1
• InChI: InChI=1S/C27H32N4O4S/c1-17(2)34-22-11-7-21(8-12-22)31-14-13-24(15-31)35-23-9-5-20(6-10-23)18(3)28-26(33)25-16-36-27(30-25)29-19(4)32/h5-12,16-18,24H,13-15H2,1-4H3,(H,28,33)(H,29,30,32)/t18-,24?/m0/s1
• InChIKey: BOHRIKAQCHKYKO-VEXWJQHLSA-N
• XLogP: 5.04
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 118473389) is 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide is CC(=O)Nc1nc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccc(OC(C)C)cc4)C3)cc2)cs1.

What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is BOHRIKAQCHKYKO-VEXWJQHLSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-17(2)34-22-11-7-21(8-12-22)31-14-13-24(15-31)35-23-9-5-20(6-10-23)18(3)28-26(33)25-16-36-27(30-25)29-19(4)32/h5-12,16-18,24H,13-15H2,1-4H3,(H,28,33)(H,29,30,32)/t18-,24?/m0/s1.

What are the key properties of 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide?

2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118473389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).