2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide

C22H31N7O4S — CID 54395651

IUPAC2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide
SMILESCN1CCNCC1S(=O)(=O)N1CCN(C(Cc2ncc[nH]2)C(N)=O)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H31N7O4S/c1-27-10-9-24-15-20(27)34(32,33)29-12-11-28(17(21(23)30)14-19-25-7-8-26-19)22(31)18(29)13-16-5-3-2-4-6-16/h2-8,17-18,20,24H,9-15H2,1H3,(H2,23,30)(H,25,26)/t17?,18-,20?/m1/s1
InChIKeyVJSSUTCAOSWTRC-QPIRBTGLSA-N
MW489.60 g/mol
LogP-1.25
Rot. Bonds8

About 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide

2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide (PubChem CID 54395651) has the molecular formula C22H31N7O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide
PubChem CID54395651
Molecular FormulaC22H31N7O4S
Molecular Weight489.60 g/mol
Exact Mass489.22
IUPAC Name2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide
SMILESCN1CCNCC1S(=O)(=O)N1CCN(C(Cc2ncc[nH]2)C(N)=O)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H31N7O4S/c1-27-10-9-24-15-20(27)34(32,33)29-12-11-28(17(21(23)30)14-19-25-7-8-26-19)22(31)18(29)13-16-5-3-2-4-6-16/h2-8,17-18,20,24H,9-15H2,1H3,(H2,23,30)(H,25,26)/t17?,18-,20?/m1/s1
InChIKeyVJSSUTCAOSWTRC-QPIRBTGLSA-N
XLogP-1.25
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 3240247
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CID 5308258
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CID 5308632
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CID 164626412
CID 164626412
CID 44363497
CID 44363497
CID 44363753
CID 44363753
CID 72867957
CID 72867957
CID 44716834
CID 44716834
CID 49823025
CID 49823025
CID 110201775
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CID 16671097
CID 16671097

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide?
The IUPAC name of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide (CID 54395651) is 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide.
What is the SMILES notation for 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide?
The canonical SMILES for 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide is CN1CCNCC1S(=O)(=O)N1CCN(C(Cc2ncc[nH]2)C(N)=O)C(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide?
The InChIKey is VJSSUTCAOSWTRC-QPIRBTGLSA-N. The full InChI is InChI=1S/C22H31N7O4S/c1-27-10-9-24-15-20(27)34(32,33)29-12-11-28(17(21(23)30)14-19-25-7-8-26-19)22(31)18(29)13-16-5-3-2-4-6-16/h2-8,17-18,20,24H,9-15H2,1H3,(H2,23,30)(H,25,26)/t17?,18-,20?/m1/s1.
What are the key properties of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide?
2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide has a molecular weight of 489.60 g/mol, XLogP of -1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propanamide is sourced from PubChem (CID 54395651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).