(5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate

C25H30BrN3O5S — CID 67527098

About (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate

(5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 67527098) has the molecular formula C25H30BrN3O5S and a molecular weight of 564.50 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
• PubChem CID: 67527098
• Molecular Formula: C25H30BrN3O5S
• Molecular Weight: 564.50 g/mol
• Exact Mass: 563.11
• IUPAC Name: (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
• SMILES: Cc1cc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCCCC1CCCO
• InChI: InChI=1S/C25H30BrN3O5S/c1-16-13-19(7-8-20(16)24(32)28-11-3-2-5-18(28)6-4-12-30)29-15-17(14-22(29)31)27-25(33)34-23-10-9-21(26)35-23/h7-10,13,17-18,30H,2-6,11-12,14-15H2,1H3,(H,27,33)
• InChIKey: XWDBSNMNRGGNBH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?

The IUPAC name of (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate (CID 67527098) is (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?

The canonical SMILES for (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate is Cc1cc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCCCC1CCCO.

What is the InChIKey of (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?

The InChIKey is XWDBSNMNRGGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O5S/c1-16-13-19(7-8-20(16)24(32)28-11-3-2-5-18(28)6-4-12-30)29-15-17(14-22(29)31)27-25(33)34-23-10-9-21(26)35-23/h7-10,13,17-18,30H,2-6,11-12,14-15H2,1H3,(H,27,33).

What are the key properties of (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?

(5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 564.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67527098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).