(R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol

C20H24N6O2S — CID 71571150

IUPAC(R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol
SMILESO[C@@H](c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1
InChIInChI=1S/C20H24N6O2S/c27-18(20-21-5-11-29-20)14-2-1-6-26(13-14)19-16-4-3-15(12-17(16)22-24-23-19)25-7-9-28-10-8-25/h3-5,11-12,14,18,27H,1-2,6-10,13H2/t14-,18+/m0/s1
InChIKeyYONMJOFOMQEUQP-KBXCAEBGSA-N
MW412.52 g/mol
LogP2.27
Rot. Bonds4

About (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol

(R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol (PubChem CID 71571150) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name(R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol
PubChem CID71571150
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name(R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol
SMILESO[C@@H](c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1
InChIInChI=1S/C20H24N6O2S/c27-18(20-21-5-11-29-20)14-2-1-6-26(13-14)19-16-4-3-15(12-17(16)22-24-23-19)25-7-9-28-10-8-25/h3-5,11-12,14,18,27H,1-2,6-10,13H2/t14-,18+/m0/s1
InChIKeyYONMJOFOMQEUQP-KBXCAEBGSA-N
XLogP2.27
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol?
The IUPAC name of (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol (CID 71571150) is (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol?
The canonical SMILES for (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol is O[C@@H](c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1.
What is the InChIKey of (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol?
The InChIKey is YONMJOFOMQEUQP-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H24N6O2S/c27-18(20-21-5-11-29-20)14-2-1-6-26(13-14)19-16-4-3-15(12-17(16)22-24-23-19)25-7-9-28-10-8-25/h3-5,11-12,14,18,27H,1-2,6-10,13H2/t14-,18+/m0/s1.
What are the key properties of (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol?
(R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol has a molecular weight of 412.52 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 71571150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).