N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide

C27H28FN5O3S — CID 90072202

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 90072202) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 90072202
• Molecular Formula: C27H28FN5O3S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2csc(-c3cccc(OCc4ccccc4)c3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C27H28FN5O3S/c1-33-25(24-11-10-21(29)20(28)15-36-24)22(13-30-33)31-26(34)23-16-37-27(32-23)18-8-5-9-19(12-18)35-14-17-6-3-2-4-7-17/h2-9,12-13,16,20-21,24H,10-11,14-15,29H2,1H3,(H,31,34)/t20-,21-,24+/m1/s1
• InChIKey: MOTWNECDYDOUAK-LGVFNWMJSA-N
• XLogP: 4.89
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide (CID 90072202) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3cccc(OCc4ccccc4)c3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.

What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is MOTWNECDYDOUAK-LGVFNWMJSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-33-25(24-11-10-21(29)20(28)15-36-24)22(13-30-33)31-26(34)23-16-37-27(32-23)18-8-5-9-19(12-18)35-14-17-6-3-2-4-7-17/h2-9,12-13,16,20-21,24H,10-11,14-15,29H2,1H3,(H,31,34)/t20-,21-,24+/m1/s1.

What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).