N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide

C17H31N3O4S — CID 55409815

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN1CCN(CC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H31N3O4S/c1-2-18-6-8-19(9-7-18)13-17(21)20(12-16-4-3-10-24-16)15-5-11-25(22,23)14-15/h15-16H,2-14H2,1H3
InChIKeyQKVFZYLTXFAONT-UHFFFAOYSA-N
MW373.52 g/mol
LogP-0.18
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 55409815) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID55409815
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN1CCN(CC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H31N3O4S/c1-2-18-6-8-19(9-7-18)13-17(21)20(12-16-4-3-10-24-16)15-5-11-25(22,23)14-15/h15-16H,2-14H2,1H3
InChIKeyQKVFZYLTXFAONT-UHFFFAOYSA-N
XLogP-0.18
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 55409815) is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide is CCN1CCN(CC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QKVFZYLTXFAONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-2-18-6-8-19(9-7-18)13-17(21)20(12-16-4-3-10-24-16)15-5-11-25(22,23)14-15/h15-16H,2-14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 373.52 g/mol, XLogP of -0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 55409815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).