1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol

C12H21N3OS — CID 112627776

IUPAC1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2nc(C(C)(C)C)ns2)C1
InChIInChI=1S/C12H21N3OS/c1-8(16)9-5-6-15(7-9)11-13-10(14-17-11)12(2,3)4/h8-9,16H,5-7H2,1-4H3
InChIKeySKMSREPLGOGYIJ-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.04
Rot. Bonds2

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

1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol (PubChem CID 112627776) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol
PubChem CID112627776
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2nc(C(C)(C)C)ns2)C1
InChIInChI=1S/C12H21N3OS/c1-8(16)9-5-6-15(7-9)11-13-10(14-17-11)12(2,3)4/h8-9,16H,5-7H2,1-4H3
InChIKeySKMSREPLGOGYIJ-UHFFFAOYSA-N
XLogP2.04
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133495038
[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133494977
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133493601
5-(azetidin-1-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 130611538
3-tert-butyl-5-(3-imidazol-1-yl-4-methylpiperidin-1-yl)-1,2,4-thiadiazole
CID 133494579
2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid
CID 79608252
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115291
5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 166600619
3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole
CID 133495106
1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976770
1-[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]ethanol
CID 133397643
1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrazol-3-amine
CID 107110369

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol (CID 112627776) is 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol is CC(O)C1CCN(c2nc(C(C)(C)C)ns2)C1.
What is the InChIKey of 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol?
The InChIKey is SKMSREPLGOGYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-8(16)9-5-6-15(7-9)11-13-10(14-17-11)12(2,3)4/h8-9,16H,5-7H2,1-4H3.
What are the key properties of 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol?
1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol has a molecular weight of 255.39 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 112627776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).