(2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C29H34N6O4S2 — CID 162698091

About (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698091) has the molecular formula C29H34N6O4S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162698091
• Molecular Formula: C29H34N6O4S2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.21
• IUPAC Name: (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(CN1CCOCC1)NCc1ccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)cc1
• InChI: InChI=1S/C29H34N6O4S2/c36-25(18-34-10-12-39-13-11-34)31-14-19-3-5-20(6-4-19)24-15-32-28(41-24)21-16-35(17-21)29(38)23-7-8-26(40-23)33-27(37)22-2-1-9-30-22/h3-8,15,21-22,30H,1-2,9-14,16-18H2,(H,31,36)(H,33,37)/t22-/m0/s1
• InChIKey: NMCJAOLAQRULJC-QFIPXVFZSA-N
• XLogP: 2.75
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698091) is (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-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-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(CN1CCOCC1)NCc1ccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)cc1.

What is the InChIKey of (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is NMCJAOLAQRULJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N6O4S2/c36-25(18-34-10-12-39-13-11-34)31-14-19-3-5-20(6-4-19)24-15-32-28(41-24)21-16-35(17-21)29(38)23-7-8-26(40-23)33-27(37)22-2-1-9-30-22/h3-8,15,21-22,30H,1-2,9-14,16-18H2,(H,31,36)(H,33,37)/t22-/m0/s1.

What are the key properties of (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 594.76 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).