3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine

C15H23N5OS — CID 129337648

IUPAC3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCn1cncc1[C@H]1C[C@H](Nc2nc(C(C)(C)C)ns2)CCO1
InChIInChI=1S/C15H23N5OS/c1-15(2,3)13-18-14(22-19-13)17-10-5-6-21-12(7-10)11-8-16-9-20(11)4/h8-10,12H,5-7H2,1-4H3,(H,17,18,19)/t10-,12-/m1/s1
InChIKeySOOIZXFHBPPHIM-ZYHUDNBSSA-N
MW321.45 g/mol
LogP2.90
Rot. Bonds3

About 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 129337648) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine
PubChem CID129337648
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCn1cncc1[C@H]1C[C@H](Nc2nc(C(C)(C)C)ns2)CCO1
InChIInChI=1S/C15H23N5OS/c1-15(2,3)13-18-14(22-19-13)17-10-5-6-21-12(7-10)11-8-16-9-20(11)4/h8-10,12H,5-7H2,1-4H3,(H,17,18,19)/t10-,12-/m1/s1
InChIKeySOOIZXFHBPPHIM-ZYHUDNBSSA-N
XLogP2.90
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methyl-1H-imidazol-5-yl)oxan-4-amine dihydrochloride
CID 91643431
2-(1-methyl-1H-imidazol-5-yl)oxan-4-amine
CID 66117149
1-cyclohexyl-3-[(3R,6S)-6-(1H-imidazol-5-yl)oxan-3-yl]thiourea
CID 17757483
1-cyclohexyl-3-[(3S,6R)-6-(1H-imidazol-5-yl)oxan-3-yl]thiourea
CID 23583515
N-methyl-2-(1-methyl-1H-imidazol-5-yl)oxan-4-amine
CID 66117150
N-ethyl-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 66117359
2-(3-methylimidazol-4-yl)-N-propyloxan-4-amine
CID 66117360
2-(3-Propylimidazol-4-yl)oxan-4-amine
CID 66129856
N-methyl-2-(3-propylimidazol-4-yl)oxan-4-amine
CID 66129857
N-ethyl-2-(3-propylimidazol-4-yl)oxan-4-amine
CID 66130057
N-propyl-2-(3-propylimidazol-4-yl)oxan-4-amine
CID 66130058
2-(3-ethylimidazol-4-yl)-N-methyloxan-4-amine
CID 66132491

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine (CID 129337648) is 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine is Cn1cncc1[C@H]1C[C@H](Nc2nc(C(C)(C)C)ns2)CCO1.
What is the InChIKey of 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is SOOIZXFHBPPHIM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-15(2,3)13-18-14(22-19-13)17-10-5-6-21-12(7-10)11-8-16-9-20(11)4/h8-10,12H,5-7H2,1-4H3,(H,17,18,19)/t10-,12-/m1/s1.
What are the key properties of 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 321.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 129337648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).