2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole

C16H20ClN3OS — CID 133406440

IUPAC2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(Oc3cccc(Cl)c3)C2)s1
InChIInChI=1S/C16H20ClN3OS/c1-16(2,3)14-18-19-15(22-14)20-8-7-13(10-20)21-12-6-4-5-11(17)9-12/h4-6,9,13H,7-8,10H2,1-3H3
InChIKeySKBHAHRSZFKEHV-UHFFFAOYSA-N
MW337.88 g/mol
LogP4.15
Rot. Bonds3

About 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133406440) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole
PubChem CID133406440
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(Oc3cccc(Cl)c3)C2)s1
InChIInChI=1S/C16H20ClN3OS/c1-16(2,3)14-18-19-15(22-14)20-8-7-13(10-20)21-12-6-4-5-11(17)9-12/h4-6,9,13H,7-8,10H2,1-3H3
InChIKeySKBHAHRSZFKEHV-UHFFFAOYSA-N
XLogP4.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133406355
2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 127733624
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
CID 133406433
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 133462129
2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3-benzoxazole
CID 133406479
2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 133406478
6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 133406496
7-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133406480
6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methylpyridine-3-sulfonamide
CID 133406389
2-[(4-chlorophenyl)methyl]-5-(3-pyridin-3-yloxypyrrolidin-1-yl)-1,3,4-thiadiazole
CID 133494666
5-chloro-2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-nitropyridine
CID 133406376
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole (CID 133406440) is 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole is CC(C)(C)c1nnc(N2CCC(Oc3cccc(Cl)c3)C2)s1.
What is the InChIKey of 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is SKBHAHRSZFKEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-16(2,3)14-18-19-15(22-14)20-8-7-13(10-20)21-12-6-4-5-11(17)9-12/h4-6,9,13H,7-8,10H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 337.88 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133406440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).