N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide

C30H35N3O3S — CID 158115880

About N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide

N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 158115880) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide
• PubChem CID: 158115880
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide
• SMILES: Cc1ccc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)C3CCC3)C3CCOCC3)n2)c2ccccc12
• InChI: InChI=1S/C30H35N3O3S/c1-19-11-12-24(23-9-3-2-8-22(19)23)25-18-37-29(31-25)26-10-5-15-33(26)30(35)27(20-13-16-36-17-14-20)32-28(34)21-6-4-7-21/h2-3,8-9,11-12,18,20-21,26-27H,4-7,10,13-17H2,1H3,(H,32,34)/t26-,27-/m0/s1
• InChIKey: FSKNHCOUQQPNES-SVBPBHIXSA-N
• XLogP: 5.65
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide?

The IUPAC name of N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide (CID 158115880) is N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide?

The canonical SMILES for N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide is Cc1ccc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)C3CCC3)C3CCOCC3)n2)c2ccccc12.

What is the InChIKey of N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide?

The InChIKey is FSKNHCOUQQPNES-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-19-11-12-24(23-9-3-2-8-22(19)23)25-18-37-29(31-25)26-10-5-15-33(26)30(35)27(20-13-16-36-17-14-20)32-28(34)21-6-4-7-21/h2-3,8-9,11-12,18,20-21,26-27H,4-7,10,13-17H2,1H3,(H,32,34)/t26-,27-/m0/s1.

What are the key properties of N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide?

N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 517.70 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 158115880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).