2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole

C13H22N4O2S2 — CID 133383751

IUPAC2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCC(S(=O)(=O)N3CCCC3)C2)s1
InChIInChI=1S/C13H22N4O2S2/c1-10(2)12-14-15-13(20-12)16-8-5-11(9-16)21(18,19)17-6-3-4-7-17/h10-11H,3-9H2,1-2H3
InChIKeyJTAGAFROOXYMCK-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.67
Rot. Bonds4

About 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole

2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole (PubChem CID 133383751) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole
PubChem CID133383751
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCC(S(=O)(=O)N3CCCC3)C2)s1
InChIInChI=1S/C13H22N4O2S2/c1-10(2)12-14-15-13(20-12)16-8-5-11(9-16)21(18,19)17-6-3-4-7-17/h10-11H,3-9H2,1-2H3
InChIKeyJTAGAFROOXYMCK-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanesulfonamide
CID 136514994
N-tert-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 155799761
2-(4-cyclopropylsulfonylpiperazin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 108780894
2-propan-2-yl-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,3,4-thiadiazole
CID 133465482
ethyl 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 133365960
(3R,4R)-4-cyclobutyl-3-methyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
CID 70721674
2,6-dimethyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 133365832
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133381608
2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133431393
2-[4-(2-methylpropyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133382514
2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133448336
2-(3-chloropyrrolidin-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 130563613

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole (CID 133383751) is 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole is CC(C)c1nnc(N2CCC(S(=O)(=O)N3CCCC3)C2)s1.
What is the InChIKey of 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is JTAGAFROOXYMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-10(2)12-14-15-13(20-12)16-8-5-11(9-16)21(18,19)17-6-3-4-7-17/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole?
2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 330.48 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 133383751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).