2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H30N6O2S — CID 95057079

IUPAC2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(CC(=O)NC[C@H]1CCCO1)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1
InChIInChI=1S/C22H30N6O2S/c1-22(2,3)25-19-18(15-9-6-5-7-10-15)24-20-28(19)26-21(31-20)27(4)14-17(29)23-13-16-11-8-12-30-16/h5-7,9-10,16,25H,8,11-14H2,1-4H3,(H,23,29)/t16-/m1/s1
InChIKeyJLWAISWZSIBRME-MRXNPFEDSA-N
MW442.59 g/mol
LogP3.40
Rot. Bonds7

About 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 95057079) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID95057079
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(CC(=O)NC[C@H]1CCCO1)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1
InChIInChI=1S/C22H30N6O2S/c1-22(2,3)25-19-18(15-9-6-5-7-10-15)24-20-28(19)26-21(31-20)27(4)14-17(29)23-13-16-11-8-12-30-16/h5-7,9-10,16,25H,8,11-14H2,1-4H3,(H,23,29)/t16-/m1/s1
InChIKeyJLWAISWZSIBRME-MRXNPFEDSA-N
XLogP3.40
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 50772431
N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 95057091
2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772172
1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
CID 50772443
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 90605772
2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95112854
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8019525
3-(1-methyl-3-phenylpyrazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95065889
2-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 2144787
N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 7223501
6-N-tert-butyl-2-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096177
N'-benzyl-N'-methyl-N-(oxolan-2-ylmethyl)propanediamide
CID 108943617

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 95057079) is 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CN(CC(=O)NC[C@H]1CCCO1)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is JLWAISWZSIBRME-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-22(2,3)25-19-18(15-9-6-5-7-10-15)24-20-28(19)26-21(31-20)27(4)14-17(29)23-13-16-11-8-12-30-16/h5-7,9-10,16,25H,8,11-14H2,1-4H3,(H,23,29)/t16-/m1/s1.
What are the key properties of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 95057079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).