3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

C23H33N5O5S — CID 39399799

IUPAC3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
SMILESCCn1c(CCC(=O)NCCCN2CCCC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H33N5O5S/c1-2-28-20-7-6-18(34(31,32)27-13-15-33-16-14-27)17-19(20)25-21(28)8-9-22(29)24-10-4-12-26-11-3-5-23(26)30/h6-7,17H,2-5,8-16H2,1H3,(H,24,29)
InChIKeyXWRIDIUSULHWAV-UHFFFAOYSA-N
MW491.61 g/mol
LogP1.14
Rot. Bonds10

About 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide (PubChem CID 39399799) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
PubChem CID39399799
Molecular FormulaC23H33N5O5S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC Name3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
SMILESCCn1c(CCC(=O)NCCCN2CCCC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H33N5O5S/c1-2-28-20-7-6-18(34(31,32)27-13-15-33-16-14-27)17-19(20)25-21(28)8-9-22(29)24-10-4-12-26-11-3-5-23(26)30/h6-7,17H,2-5,8-16H2,1H3,(H,24,29)
InChIKeyXWRIDIUSULHWAV-UHFFFAOYSA-N
XLogP1.14
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
The IUPAC name of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide (CID 39399799) is 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
The canonical SMILES for 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide is CCn1c(CCC(=O)NCCCN2CCCC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
The InChIKey is XWRIDIUSULHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-2-28-20-7-6-18(34(31,32)27-13-15-33-16-14-27)17-19(20)25-21(28)8-9-22(29)24-10-4-12-26-11-3-5-23(26)30/h6-7,17H,2-5,8-16H2,1H3,(H,24,29).
What are the key properties of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide has a molecular weight of 491.61 g/mol, XLogP of 1.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide is sourced from PubChem (CID 39399799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).