(2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C26H29N3O4S — CID 31290226

About (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 31290226) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 31290226
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C26H29N3O4S/c30-23(28-25-27-19(13-34-25)18-3-4-21-22(9-18)33-14-32-21)20-2-1-5-29(20)24(31)26-10-15-6-16(11-26)8-17(7-15)12-26/h3-4,9,13,15-17,20H,1-2,5-8,10-12,14H2,(H,27,28,30)/t15?,16?,17?,20-,26?/m0/s1
• InChIKey: JNDVRXVXAXEHSQ-HGXUUCJMSA-N
• XLogP: 4.68
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 31290226) is (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is JNDVRXVXAXEHSQ-HGXUUCJMSA-N. The full InChI is InChI=1S/C26H29N3O4S/c30-23(28-25-27-19(13-34-25)18-3-4-21-22(9-18)33-14-32-21)20-2-1-5-29(20)24(31)26-10-15-6-16(11-26)8-17(7-15)12-26/h3-4,9,13,15-17,20H,1-2,5-8,10-12,14H2,(H,27,28,30)/t15?,16?,17?,20-,26?/m0/s1.

What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 31290226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).