1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide

C27H28ClN5O6S2 — CID 20580829

IUPAC1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C27H28ClN5O6S2/c28-24-9-8-20(40-24)10-13-41(37,38)31-21-6-2-11-32(27(21)36)16-25(34)33-12-3-7-22(33)26(35)30-19-5-1-4-18(14-19)23-15-29-17-39-23/h1,4-5,8-10,13-15,17,21-22,31H,2-3,6-7,11-12,16H2,(H,30,35)/b13-10+
InChIKeyKXCVENIKSGVOSB-JLHYYAGUSA-N
MW618.14 g/mol
LogP3.57
Rot. Bonds9

About 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide

1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 20580829) has the molecular formula C27H28ClN5O6S2 and a molecular weight of 618.14 g/mol. Its IUPAC name is 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID20580829
Molecular FormulaC27H28ClN5O6S2
Molecular Weight618.14 g/mol
Exact Mass617.12
IUPAC Name1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C27H28ClN5O6S2/c28-24-9-8-20(40-24)10-13-41(37,38)31-21-6-2-11-32(27(21)36)16-25(34)33-12-3-7-22(33)26(35)30-19-5-1-4-18(14-19)23-15-29-17-39-23/h1,4-5,8-10,13-15,17,21-22,31H,2-3,6-7,11-12,16H2,(H,30,35)/b13-10+
InChIKeyKXCVENIKSGVOSB-JLHYYAGUSA-N
XLogP3.57
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.14
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 20580829) is 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1cccc(-c2cnco2)c1)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KXCVENIKSGVOSB-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H28ClN5O6S2/c28-24-9-8-20(40-24)10-13-41(37,38)31-21-6-2-11-32(27(21)36)16-25(34)33-12-3-7-22(33)26(35)30-19-5-1-4-18(14-19)23-15-29-17-39-23/h1,4-5,8-10,13-15,17,21-22,31H,2-3,6-7,11-12,16H2,(H,30,35)/b13-10+.
What are the key properties of 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 618.14 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 20580829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).