4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide

C₃₃H₄₁N₅O₄S — CID 142755620

About 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide

4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 142755620) has the molecular formula C₃₃H₄₁N₅O₄S and a molecular weight of 603.79 g/mol. Its IUPAC name is 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 142755620
• Molecular Formula: C₃₃H₄₁N₅O₄S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.29
• IUPAC Name: 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: CCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@H](C(C)=O)C5N)CC4)cc3)n2)c1
• InChI: InChI=1S/C33H41N5O4S/c1-4-5-6-22-7-12-29(42-3)27(19-22)28-20-43-33(35-28)36-31(40)23-8-10-24(11-9-23)32(41)37-16-13-25(14-17-37)38-18-15-26(21(2)39)30(38)34/h7-12,19-20,25-26,30H,4-6,13-18,34H2,1-3H3,(H,35,36,40)/t26-,30?/m1/s1
• InChIKey: FRAZTDOFDUECID-FIQOPJFZSA-N
• XLogP: 5.21
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 142755620) is 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@H](C(C)=O)C5N)CC4)cc3)n2)c1.

What is the InChIKey of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is FRAZTDOFDUECID-FIQOPJFZSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-4-5-6-22-7-12-29(42-3)27(19-22)28-20-43-33(35-28)36-31(40)23-8-10-24(11-9-23)32(41)37-16-13-25(14-17-37)38-18-15-26(21(2)39)30(38)34/h7-12,19-20,25-26,30H,4-6,13-18,34H2,1-3H3,(H,35,36,40)/t26-,30?/m1/s1.

What are the key properties of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 603.79 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 142755620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142755620 — identifiers, structure, computed properties (public domain)

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