N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide

C20H28N6O4S — CID 70057586

IUPACN-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCNCC1)n1ccnc1
InChIInChI=1S/C20H28N6O4S/c1-16(19(21)27)26(24-10-7-23-15-24)20(28)18(13-17-5-3-2-4-6-17)14-31(29,30)25-11-8-22-9-12-25/h2-7,10,15-16,18,22H,8-9,11-14H2,1H3,(H2,21,27)
InChIKeyUBBVCJRUYYHWCZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP-0.68
Rot. Bonds9

About N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide

N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide (PubChem CID 70057586) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide
PubChem CID70057586
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCNCC1)n1ccnc1
InChIInChI=1S/C20H28N6O4S/c1-16(19(21)27)26(24-10-7-23-15-24)20(28)18(13-17-5-3-2-4-6-17)14-31(29,30)25-11-8-22-9-12-25/h2-7,10,15-16,18,22H,8-9,11-14H2,1H3,(H2,21,27)
InChIKeyUBBVCJRUYYHWCZ-UHFFFAOYSA-N
XLogP-0.68
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide (CID 70057586) is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide is CC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCNCC1)n1ccnc1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide?
The InChIKey is UBBVCJRUYYHWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-16(19(21)27)26(24-10-7-23-15-24)20(28)18(13-17-5-3-2-4-6-17)14-31(29,30)25-11-8-22-9-12-25/h2-7,10,15-16,18,22H,8-9,11-14H2,1H3,(H2,21,27).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide?
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide has a molecular weight of 448.55 g/mol, XLogP of -0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide is sourced from PubChem (CID 70057586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).