1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C16H18N4OS — CID 46927904

IUPAC1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIInChI=1S/C16H18N4OS/c1-10(21)20-7-12-11(13(12)8-20)6-18-16-19-15(9-22-16)14-4-2-3-5-17-14/h2-5,9,11-13H,6-8H2,1H3,(H,18,19)/t11?,12-,13+
InChIKeyRETPCFPYNHCPCV-YHWZYXNKSA-N
MW314.41 g/mol
LogP2.34
Rot. Bonds4

About 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 46927904) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID46927904
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIInChI=1S/C16H18N4OS/c1-10(21)20-7-12-11(13(12)8-20)6-18-16-19-15(9-22-16)14-4-2-3-5-17-14/h2-5,9,11-13H,6-8H2,1H3,(H,18,19)/t11?,12-,13+
InChIKeyRETPCFPYNHCPCV-YHWZYXNKSA-N
XLogP2.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 46927904) is 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CC(=O)N1C[C@@H]2C(CNc3nc(-c4ccccn4)cs3)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is RETPCFPYNHCPCV-YHWZYXNKSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10(21)20-7-12-11(13(12)8-20)6-18-16-19-15(9-22-16)14-4-2-3-5-17-14/h2-5,9,11-13H,6-8H2,1H3,(H,18,19)/t11?,12-,13+.
What are the key properties of 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 314.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 46927904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).