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

C18H31N5O3S — CID 46969900

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide
SMILESCCn1cc(CN2CCN(CC(=O)N(C)C3CCS(=O)(=O)C3)CC2)c(C)n1
InChIInChI=1S/C18H31N5O3S/c1-4-23-12-16(15(2)19-23)11-21-6-8-22(9-7-21)13-18(24)20(3)17-5-10-27(25,26)14-17/h12,17H,4-11,13-14H2,1-3H3
InChIKeyHEOIOGCNOOAIQR-UHFFFAOYSA-N
MW397.55 g/mol
LogP-0.03
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 46969900) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide
PubChem CID46969900
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide
SMILESCCn1cc(CN2CCN(CC(=O)N(C)C3CCS(=O)(=O)C3)CC2)c(C)n1
InChIInChI=1S/C18H31N5O3S/c1-4-23-12-16(15(2)19-23)11-21-6-8-22(9-7-21)13-18(24)20(3)17-5-10-27(25,26)14-17/h12,17H,4-11,13-14H2,1-3H3
InChIKeyHEOIOGCNOOAIQR-UHFFFAOYSA-N
XLogP-0.03
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide (CID 46969900) is N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide is CCn1cc(CN2CCN(CC(=O)N(C)C3CCS(=O)(=O)C3)CC2)c(C)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is HEOIOGCNOOAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-4-23-12-16(15(2)19-23)11-21-6-8-22(9-7-21)13-18(24)20(3)17-5-10-27(25,26)14-17/h12,17H,4-11,13-14H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 397.55 g/mol, XLogP of -0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 46969900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).