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

C17H30N4OS — CID 133493966

IUPAC3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCC(OCCN3CCCC3)CC2)n1
InChIInChI=1S/C17H30N4OS/c1-17(2,3)15-18-16(23-19-15)21-10-6-14(7-11-21)22-13-12-20-8-4-5-9-20/h14H,4-13H2,1-3H3
InChIKeyVDLVFXDNHKVODI-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.92
Rot. Bonds5

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

3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 133493966) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID133493966
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCC(OCCN3CCCC3)CC2)n1
InChIInChI=1S/C17H30N4OS/c1-17(2,3)15-18-16(23-19-15)21-10-6-14(7-11-21)22-13-12-20-8-4-5-9-20/h14H,4-13H2,1-3H3
InChIKeyVDLVFXDNHKVODI-UHFFFAOYSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azetidin-1-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 130611538
2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyethanamine
CID 107306278
3-[(1S)-1-methoxyethyl]-5-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-1,2,4-thiadiazole
CID 100743335
2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid
CID 79608252
3-tert-butyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole
CID 133493689
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole
CID 133495106
N-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-cyclopentylacetamide
CID 127939435
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133493601
methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133495038
5-[4-(2-chloroethoxy)piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 82701825
3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole
CID 133493693

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole (CID 133493966) is 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole is CC(C)(C)c1nsc(N2CCC(OCCN3CCCC3)CC2)n1.
What is the InChIKey of 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is VDLVFXDNHKVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-17(2,3)15-18-16(23-19-15)21-10-6-14(7-11-21)22-13-12-20-8-4-5-9-20/h14H,4-13H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole?
3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 338.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133493966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).