4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide

C26H39ClN6O5S2 — CID 20581082

About 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide

4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide (PubChem CID 20581082) has the molecular formula C26H39ClN6O5S2 and a molecular weight of 615.22 g/mol. Its IUPAC name is 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide
• PubChem CID: 20581082
• Molecular Formula: C26H39ClN6O5S2
• Molecular Weight: 615.22 g/mol
• Exact Mass: 614.21
• IUPAC Name: 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide
• SMILES: CCCNC(=O)N1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)CC1
• InChI: InChI=1S/C26H39ClN6O5S2/c1-2-10-28-26(36)31-15-13-30(14-16-31)18-20-5-3-12-33(20)24(34)19-32-11-4-6-22(25(32)35)29-40(37,38)17-9-21-7-8-23(27)39-21/h7-9,17,20,22,29H,2-6,10-16,18-19H2,1H3,(H,28,36)/b17-9+
• InChIKey: YSZFOPBJOOGGCN-RQZCQDPDSA-N
• XLogP: 2.01
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.22
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide?

The IUPAC name of 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide (CID 20581082) is 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide?

The canonical SMILES for 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)CC1.

What is the InChIKey of 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide?

The InChIKey is YSZFOPBJOOGGCN-RQZCQDPDSA-N. The full InChI is InChI=1S/C26H39ClN6O5S2/c1-2-10-28-26(36)31-15-13-30(14-16-31)18-20-5-3-12-33(20)24(34)19-32-11-4-6-22(25(32)35)29-40(37,38)17-9-21-7-8-23(27)39-21/h7-9,17,20,22,29H,2-6,10-16,18-19H2,1H3,(H,28,36)/b17-9+.

What are the key properties of 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide?

4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide has a molecular weight of 615.22 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 20581082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).