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

C18H29N5O4S — CID 18286352

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)C(C)C)CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H29N5O4S/c1-13(2)18(25)22-7-5-21(6-8-22)11-17(24)19-16-10-14(3)20-23(16)15-4-9-28(26,27)12-15/h10,13,15H,4-9,11-12H2,1-3H3,(H,19,24)
InChIKeyTWUGCTRHCWOGRX-UHFFFAOYSA-N
MW411.53 g/mol
LogP0.29
Rot. Bonds5

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

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide (PubChem CID 18286352) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
PubChem CID18286352
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)C(C)C)CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H29N5O4S/c1-13(2)18(25)22-7-5-21(6-8-22)11-17(24)19-16-10-14(3)20-23(16)15-4-9-28(26,27)12-15/h10,13,15H,4-9,11-12H2,1-3H3,(H,19,24)
InChIKeyTWUGCTRHCWOGRX-UHFFFAOYSA-N
XLogP0.29
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide (CID 18286352) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide is Cc1cc(NC(=O)CN2CCN(C(=O)C(C)C)CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide?
The InChIKey is TWUGCTRHCWOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-13(2)18(25)22-7-5-21(6-8-22)11-17(24)19-16-10-14(3)20-23(16)15-4-9-28(26,27)12-15/h10,13,15H,4-9,11-12H2,1-3H3,(H,19,24).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 18286352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).