N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide

C22H30N6O5S — CID 68687161

IUPACN-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCCC3C#N)CC2)cc1
InChIInChI=1S/C22H30N6O5S/c1-17(29)25-18-4-6-20(7-5-18)34(32,33)27-13-11-26(12-14-27)21(30)8-9-24-16-22(31)28-10-2-3-19(28)15-23/h4-7,19,24H,2-3,8-14,16H2,1H3,(H,25,29)
InChIKeyKEJZQAMISBJAEB-UHFFFAOYSA-N
MW490.59 g/mol
LogP-0.03
Rot. Bonds8

About N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 68687161) has the molecular formula C22H30N6O5S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID68687161
Molecular FormulaC22H30N6O5S
Molecular Weight490.59 g/mol
Exact Mass490.20
IUPAC NameN-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCCC3C#N)CC2)cc1
InChIInChI=1S/C22H30N6O5S/c1-17(29)25-18-4-6-20(7-5-18)34(32,33)27-13-11-26(12-14-27)21(30)8-9-24-16-22(31)28-10-2-3-19(28)15-23/h4-7,19,24H,2-3,8-14,16H2,1H3,(H,25,29)
InChIKeyKEJZQAMISBJAEB-UHFFFAOYSA-N
XLogP-0.03
TPSA142.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
N-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 26947333
N-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108569277
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10174907
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 68687161) is N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCCC3C#N)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is KEJZQAMISBJAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5S/c1-17(29)25-18-4-6-20(7-5-18)34(32,33)27-13-11-26(12-14-27)21(30)8-9-24-16-22(31)28-10-2-3-19(28)15-23/h4-7,19,24H,2-3,8-14,16H2,1H3,(H,25,29).
What are the key properties of N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 490.59 g/mol, XLogP of -0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 68687161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).