(2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C21H25N5O2S2 — CID 162698229

About (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698229) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162698229
• Molecular Formula: C21H25N5O2S2
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.14
• IUPAC Name: (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CC(c3ncc(C4=CCNCC4)s3)C2)s1)[C@@H]1CCCN1
• InChI: InChI=1S/C21H25N5O2S2/c27-19(15-2-1-7-23-15)25-18-4-3-16(29-18)21(28)26-11-14(12-26)20-24-10-17(30-20)13-5-8-22-9-6-13/h3-5,10,14-15,22-23H,1-2,6-9,11-12H2,(H,25,27)/t15-/m0/s1
• InChIKey: PWOMIBZEJDVKJK-HNNXBMFYSA-N
• XLogP: 2.51
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698229) is (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CC(c3ncc(C4=CCNCC4)s3)C2)s1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is PWOMIBZEJDVKJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c27-19(15-2-1-7-23-15)25-18-4-3-16(29-18)21(28)26-11-14(12-26)20-24-10-17(30-20)13-5-8-22-9-6-13/h3-5,10,14-15,22-23H,1-2,6-9,11-12H2,(H,25,27)/t15-/m0/s1.

What are the key properties of (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).