1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine

C12H21N3OS — CID 129002634

IUPAC1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNCc1csnn1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)11-9(4-5-16-11)6-13-7-10-8-17-15-14-10/h8-9,11,13H,4-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyYPMQRLSYALWKSG-KOLCDFICSA-N
MW255.39 g/mol
LogP2.08
Rot. Bonds4

About 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine

1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine (PubChem CID 129002634) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine
PubChem CID129002634
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNCc1csnn1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)11-9(4-5-16-11)6-13-7-10-8-17-15-14-10/h8-9,11,13H,4-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyYPMQRLSYALWKSG-KOLCDFICSA-N
XLogP2.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine (CID 129002634) is 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine is CC(C)(C)[C@H]1OCC[C@@H]1CNCc1csnn1.
What is the InChIKey of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
The InChIKey is YPMQRLSYALWKSG-KOLCDFICSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-12(2,3)11-9(4-5-16-11)6-13-7-10-8-17-15-14-10/h8-9,11,13H,4-7H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine?
1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine has a molecular weight of 255.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine is sourced from PubChem (CID 129002634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).