(2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine

C15H21N7OS — CID 95330855

IUPAC(2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESCC(C)(C)c1cn2nc(N3CCO[C@H](Cn4cncn4)C3)sc2n1
InChIInChI=1S/C15H21N7OS/c1-15(2,3)12-8-22-13(18-12)24-14(19-22)20-4-5-23-11(6-20)7-21-10-16-9-17-21/h8-11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyXWRAYQXMLBBHAV-NSHDSACASA-N
MW347.45 g/mol
LogP1.59
Rot. Bonds3

About (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine

(2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine (PubChem CID 95330855) has the molecular formula C15H21N7OS and a molecular weight of 347.45 g/mol. Its IUPAC name is (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine.

Molecular Properties

Compound Name(2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
PubChem CID95330855
Molecular FormulaC15H21N7OS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Name(2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESCC(C)(C)c1cn2nc(N3CCO[C@H](Cn4cncn4)C3)sc2n1
InChIInChI=1S/C15H21N7OS/c1-15(2,3)12-8-22-13(18-12)24-14(19-22)20-4-5-23-11(6-20)7-21-10-16-9-17-21/h8-11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyXWRAYQXMLBBHAV-NSHDSACASA-N
XLogP1.59
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The IUPAC name of (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine (CID 95330855) is (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine.
What is the SMILES notation for (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The canonical SMILES for (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine is CC(C)(C)c1cn2nc(N3CCO[C@H](Cn4cncn4)C3)sc2n1.
What is the InChIKey of (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The InChIKey is XWRAYQXMLBBHAV-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N7OS/c1-15(2,3)12-8-22-13(18-12)24-14(19-22)20-4-5-23-11(6-20)7-21-10-16-9-17-21/h8-11H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
(2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine has a molecular weight of 347.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-(1,2,4-triazol-1-ylmethyl)morpholine is sourced from PubChem (CID 95330855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).