N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C18H30N4O5S — CID 46276018

IUPACN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H30N4O5S/c1-18(13-22(28(3,26)27)12-16(24)21(18)2)17(25)20-11-15(23)19-10-9-14-7-5-4-6-8-14/h7H,4-6,8-13H2,1-3H3,(H,19,23)(H,20,25)
InChIKeyONQRNWRVKHWXPK-UHFFFAOYSA-N
MW414.53 g/mol
LogP-0.40
Rot. Bonds7

About N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46276018) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46276018
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC NameN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H30N4O5S/c1-18(13-22(28(3,26)27)12-16(24)21(18)2)17(25)20-11-15(23)19-10-9-14-7-5-4-6-8-14/h7H,4-6,8-13H2,1-3H3,(H,19,23)(H,20,25)
InChIKeyONQRNWRVKHWXPK-UHFFFAOYSA-N
XLogP-0.40
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46276018) is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is ONQRNWRVKHWXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-18(13-22(28(3,26)27)12-16(24)21(18)2)17(25)20-11-15(23)19-10-9-14-7-5-4-6-8-14/h7H,4-6,8-13H2,1-3H3,(H,19,23)(H,20,25).
What are the key properties of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46276018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).