N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

C22H37N7O2S — CID 20958105

IUPACN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCN(CC(=O)NCCCN1CCN(C2CCCCC2)CC1)c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C22H37N7O2S/c1-26(21-24-25-22(32-21)29-12-5-9-20(29)31)17-19(30)23-10-6-11-27-13-15-28(16-14-27)18-7-3-2-4-8-18/h18H,2-17H2,1H3,(H,23,30)
InChIKeyNSIKXYIENDDPBN-UHFFFAOYSA-N
MW463.65 g/mol
LogP1.56
Rot. Bonds9

About N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (PubChem CID 20958105) has the molecular formula C22H37N7O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
PubChem CID20958105
Molecular FormulaC22H37N7O2S
Molecular Weight463.65 g/mol
Exact Mass463.27
IUPAC NameN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCN(CC(=O)NCCCN1CCN(C2CCCCC2)CC1)c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C22H37N7O2S/c1-26(21-24-25-22(32-21)29-12-5-9-20(29)31)17-19(30)23-10-6-11-27-13-15-28(16-14-27)18-7-3-2-4-8-18/h18H,2-17H2,1H3,(H,23,30)
InChIKeyNSIKXYIENDDPBN-UHFFFAOYSA-N
XLogP1.56
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The IUPAC name of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (CID 20958105) is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.
What is the SMILES notation for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The canonical SMILES for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is CN(CC(=O)NCCCN1CCN(C2CCCCC2)CC1)c1nnc(N2CCCC2=O)s1.
What is the InChIKey of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The InChIKey is NSIKXYIENDDPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O2S/c1-26(21-24-25-22(32-21)29-12-5-9-20(29)31)17-19(30)23-10-6-11-27-13-15-28(16-14-27)18-7-3-2-4-8-18/h18H,2-17H2,1H3,(H,23,30).
What are the key properties of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide has a molecular weight of 463.65 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is sourced from PubChem (CID 20958105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).