N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C14H22N4O2S2 — CID 86827419

IUPACN-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)C(NC(=O)CSc1nnc(N2CCCC2)s1)C(C)C
InChIInChI=1S/C14H22N4O2S2/c1-9(2)12(10(3)19)15-11(20)8-21-14-17-16-13(22-14)18-6-4-5-7-18/h9,12H,4-8H2,1-3H3,(H,15,20)
InChIKeyHFKOAJZPXPWVDJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.96
Rot. Bonds7

About N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 86827419) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID86827419
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC NameN-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)C(NC(=O)CSc1nnc(N2CCCC2)s1)C(C)C
InChIInChI=1S/C14H22N4O2S2/c1-9(2)12(10(3)19)15-11(20)8-21-14-17-16-13(22-14)18-6-4-5-7-18/h9,12H,4-8H2,1-3H3,(H,15,20)
InChIKeyHFKOAJZPXPWVDJ-UHFFFAOYSA-N
XLogP1.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 86827419) is N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CC(=O)C(NC(=O)CSc1nnc(N2CCCC2)s1)C(C)C.
What is the InChIKey of N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is HFKOAJZPXPWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-9(2)12(10(3)19)15-11(20)8-21-14-17-16-13(22-14)18-6-4-5-7-18/h9,12H,4-8H2,1-3H3,(H,15,20).
What are the key properties of N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 342.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 86827419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).