6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

C18H23N5S — CID 124889804

IUPAC6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(N3CC(C)(C)[C@H]3c3cccnc3)sc2n1
InChIInChI=1S/C18H23N5S/c1-17(2,3)13-10-23-15(20-13)24-16(21-23)22-11-18(4,5)14(22)12-7-6-8-19-9-12/h6-10,14H,11H2,1-5H3/t14-/m1/s1
InChIKeyJTMKOJCUOHSQBN-CQSZACIVSA-N
MW341.48 g/mol
LogP4.07
Rot. Bonds2

About 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 124889804) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID124889804
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(N3CC(C)(C)[C@H]3c3cccnc3)sc2n1
InChIInChI=1S/C18H23N5S/c1-17(2,3)13-10-23-15(20-13)24-16(21-23)22-11-18(4,5)14(22)12-7-6-8-19-9-12/h6-10,14H,11H2,1-5H3/t14-/m1/s1
InChIKeyJTMKOJCUOHSQBN-CQSZACIVSA-N
XLogP4.07
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 124889804) is 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is CC(C)(C)c1cn2nc(N3CC(C)(C)[C@H]3c3cccnc3)sc2n1.
What is the InChIKey of 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is JTMKOJCUOHSQBN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5S/c1-17(2,3)13-10-23-15(20-13)24-16(21-23)22-11-18(4,5)14(22)12-7-6-8-19-9-12/h6-10,14H,11H2,1-5H3/t14-/m1/s1.
What are the key properties of 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 341.48 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2S)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 124889804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).