N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

C17H29N3O4S2 — CID 56578962

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCCC1C(=O)N1CCSCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H29N3O4S2/c1-2-20(14-5-11-26(23,24)13-14)16(21)12-19-6-3-4-15(19)17(22)18-7-9-25-10-8-18/h14-15H,2-13H2,1H3
InChIKeyNYSNDQUNOYKDDD-UHFFFAOYSA-N
MW403.57 g/mol
LogP0.06
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (PubChem CID 56578962) has the molecular formula C17H29N3O4S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
PubChem CID56578962
Molecular FormulaC17H29N3O4S2
Molecular Weight403.57 g/mol
Exact Mass403.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCCC1C(=O)N1CCSCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H29N3O4S2/c1-2-20(14-5-11-26(23,24)13-14)16(21)12-19-6-3-4-15(19)17(22)18-7-9-25-10-8-18/h14-15H,2-13H2,1H3
InChIKeyNYSNDQUNOYKDDD-UHFFFAOYSA-N
XLogP0.06
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 50.06
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)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (CID 56578962) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is CCN(C(=O)CN1CCCC1C(=O)N1CCSCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The InChIKey is NYSNDQUNOYKDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S2/c1-2-20(14-5-11-26(23,24)13-14)16(21)12-19-6-3-4-15(19)17(22)18-7-9-25-10-8-18/h14-15H,2-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide has a molecular weight of 403.57 g/mol, XLogP of 0.06, 5 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)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 56578962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).