N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide

C21H35N5O2 — CID 56917116

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
SMILESCC(C)(C)c1cc(CNC(=O)CC2C(=O)NCCN2CC2CCCCC2)[nH]n1
InChIInChI=1S/C21H35N5O2/c1-21(2,3)18-11-16(24-25-18)13-23-19(27)12-17-20(28)22-9-10-26(17)14-15-7-5-4-6-8-15/h11,15,17H,4-10,12-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
InChIKeyXGEWILVJCKBXPL-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.09
Rot. Bonds6

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide (PubChem CID 56917116) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
PubChem CID56917116
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
SMILESCC(C)(C)c1cc(CNC(=O)CC2C(=O)NCCN2CC2CCCCC2)[nH]n1
InChIInChI=1S/C21H35N5O2/c1-21(2,3)18-11-16(24-25-18)13-23-19(27)12-17-20(28)22-9-10-26(17)14-15-7-5-4-6-8-15/h11,15,17H,4-10,12-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
InChIKeyXGEWILVJCKBXPL-UHFFFAOYSA-N
XLogP2.09
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide (CID 56917116) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide is CC(C)(C)c1cc(CNC(=O)CC2C(=O)NCCN2CC2CCCCC2)[nH]n1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide?
The InChIKey is XGEWILVJCKBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-21(2,3)18-11-16(24-25-18)13-23-19(27)12-17-20(28)22-9-10-26(17)14-15-7-5-4-6-8-15/h11,15,17H,4-10,12-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,25).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide has a molecular weight of 389.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 56917116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).