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

C14H21F3N4OS2 — CID 86827429

IUPACN-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSc1nnc(N2CCCC2)s1
InChIInChI=1S/C14H21F3N4OS2/c1-10(2)7-21(9-14(15,16)17)11(22)8-23-13-19-18-12(24-13)20-5-3-4-6-20/h10H,3-9H2,1-2H3
InChIKeyASKBLMUCKGWFDB-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.28
Rot. Bonds7

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

N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 86827429) has the molecular formula C14H21F3N4OS2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID86827429
Molecular FormulaC14H21F3N4OS2
Molecular Weight382.48 g/mol
Exact Mass382.11
IUPAC NameN-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSc1nnc(N2CCCC2)s1
InChIInChI=1S/C14H21F3N4OS2/c1-10(2)7-21(9-14(15,16)17)11(22)8-23-13-19-18-12(24-13)20-5-3-4-6-20/h10H,3-9H2,1-2H3
InChIKeyASKBLMUCKGWFDB-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 86827429) is N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)CSc1nnc(N2CCCC2)s1.
What is the InChIKey of N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ASKBLMUCKGWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS2/c1-10(2)7-21(9-14(15,16)17)11(22)8-23-13-19-18-12(24-13)20-5-3-4-6-20/h10H,3-9H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 382.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 86827429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).