(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol

C16H22N4O2S — CID 155875501

IUPAC(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(Cc2noc3c2CC(NCc2nccs2)CC3)C1
InChIInChI=1S/C16H22N4O2S/c21-12-3-5-20(9-12)10-14-13-7-11(1-2-15(13)22-19-14)18-8-16-17-4-6-23-16/h4,6,11-12,18,21H,1-3,5,7-10H2/t11?,12-/m1/s1
InChIKeySAZMJRFWODNVHX-PIJUOVFKSA-N
MW334.45 g/mol
LogP1.34
Rot. Bonds5

About (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 155875501) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID155875501
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(Cc2noc3c2CC(NCc2nccs2)CC3)C1
InChIInChI=1S/C16H22N4O2S/c21-12-3-5-20(9-12)10-14-13-7-11(1-2-15(13)22-19-14)18-8-16-17-4-6-23-16/h4,6,11-12,18,21H,1-3,5,7-10H2/t11?,12-/m1/s1
InChIKeySAZMJRFWODNVHX-PIJUOVFKSA-N
XLogP1.34
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol (CID 155875501) is (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol is O[C@@H]1CCN(Cc2noc3c2CC(NCc2nccs2)CC3)C1.
What is the InChIKey of (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is SAZMJRFWODNVHX-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H22N4O2S/c21-12-3-5-20(9-12)10-14-13-7-11(1-2-15(13)22-19-14)18-8-16-17-4-6-23-16/h4,6,11-12,18,21H,1-3,5,7-10H2/t11?,12-/m1/s1.
What are the key properties of (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 334.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155875501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).