2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

C18H30ClN5O3S — CID 86895360

IUPAC2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESCCc1nn(C)c(Cl)c1CN1CCN(CC(=O)NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H30ClN5O3S/c1-3-16-15(18(19)22(2)21-16)11-23-5-7-24(8-6-23)12-17(25)20-10-14-4-9-28(26,27)13-14/h14H,3-13H2,1-2H3,(H,20,25)
InChIKeyKSXVOTVZLNTRQB-UHFFFAOYSA-N
MW431.99 g/mol
LogP0.30
Rot. Bonds7

About 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (PubChem CID 86895360) has the molecular formula C18H30ClN5O3S and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
PubChem CID86895360
Molecular FormulaC18H30ClN5O3S
Molecular Weight431.99 g/mol
Exact Mass431.18
IUPAC Name2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESCCc1nn(C)c(Cl)c1CN1CCN(CC(=O)NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H30ClN5O3S/c1-3-16-15(18(19)22(2)21-16)11-23-5-7-24(8-6-23)12-17(25)20-10-14-4-9-28(26,27)13-14/h14H,3-13H2,1-2H3,(H,20,25)
InChIKeyKSXVOTVZLNTRQB-UHFFFAOYSA-N
XLogP0.30
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 86895377
N-[[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclobutanecarboxamide
CID 56752519
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47271761
N-[(1,1-dioxothiolan-3-yl)methyl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 86895490
5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56720275
N-(cyclohexylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 1459544
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 133125735
(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 166599010
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56740560
(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 154756985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The IUPAC name of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (CID 86895360) is 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is CCc1nn(C)c(Cl)c1CN1CCN(CC(=O)NCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The InChIKey is KSXVOTVZLNTRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5O3S/c1-3-16-15(18(19)22(2)21-16)11-23-5-7-24(8-6-23)12-17(25)20-10-14-4-9-28(26,27)13-14/h14H,3-13H2,1-2H3,(H,20,25).
What are the key properties of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide has a molecular weight of 431.99 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is sourced from PubChem (CID 86895360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).