1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one

C25H21N3O2S — CID 157247308

IUPAC1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3nnsc3c2)cc1
InChIInChI=1S/C25H21N3O2S/c29-23(11-9-19-3-1-2-12-26-19)18-7-5-17(6-8-18)20-15-21(20)24(30)13-16-4-10-22-25(14-16)31-28-27-22/h1-8,10,12,14,20-21H,9,11,13,15H2/t20-,21+/m0/s1
InChIKeyZOQNOOXAIWNMOZ-LEWJYISDSA-N
MW427.53 g/mol
LogP4.82
Rot. Bonds8

About 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one

1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one (PubChem CID 157247308) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one
PubChem CID157247308
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3nnsc3c2)cc1
InChIInChI=1S/C25H21N3O2S/c29-23(11-9-19-3-1-2-12-26-19)18-7-5-17(6-8-18)20-15-21(20)24(30)13-16-4-10-22-25(14-16)31-28-27-22/h1-8,10,12,14,20-21H,9,11,13,15H2/t20-,21+/m0/s1
InChIKeyZOQNOOXAIWNMOZ-LEWJYISDSA-N
XLogP4.82
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one (CID 157247308) is 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3nnsc3c2)cc1.
What is the InChIKey of 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is ZOQNOOXAIWNMOZ-LEWJYISDSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-23(11-9-19-3-1-2-12-26-19)18-7-5-17(6-8-18)20-15-21(20)24(30)13-16-4-10-22-25(14-16)31-28-27-22/h1-8,10,12,14,20-21H,9,11,13,15H2/t20-,21+/m0/s1.
What are the key properties of 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one?
1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 427.53 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 157247308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).