3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide

C24H20N4O2S — CID 157247305

IUPAC3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1cccc([C@@H]2C[C@H]2C(=O)Cc2ccc3nnsc3c2)c1
InChIInChI=1S/C24H20N4O2S/c29-22(10-15-7-8-21-23(11-15)31-28-27-21)20-13-19(20)16-4-3-5-17(12-16)24(30)26-14-18-6-1-2-9-25-18/h1-9,11-12,19-20H,10,13-14H2,(H,26,30)/t19-,20+/m0/s1
InChIKeySAFRLZSLEJFSTI-VQTJNVASSA-N
MW428.52 g/mol
LogP3.93
Rot. Bonds7

About 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide

3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 157247305) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID157247305
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1cccc([C@@H]2C[C@H]2C(=O)Cc2ccc3nnsc3c2)c1
InChIInChI=1S/C24H20N4O2S/c29-22(10-15-7-8-21-23(11-15)31-28-27-21)20-13-19(20)16-4-3-5-17(12-16)24(30)26-14-18-6-1-2-9-25-18/h1-9,11-12,19-20H,10,13-14H2,(H,26,30)/t19-,20+/m0/s1
InChIKeySAFRLZSLEJFSTI-VQTJNVASSA-N
XLogP3.93
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide with MolForge

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Related Compounds

1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one
CID 157247308
1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea
CID 71583724
1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
CID 143484238
1-N-[(4-fluorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054659
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
CID 157247306
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
3-methyl-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 110469148
methyl 3-[2-(2-naphthalen-2-ylacetyl)cyclopropyl]benzoate
CID 161270022
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109052433
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide (CID 157247305) is 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1cccc([C@@H]2C[C@H]2C(=O)Cc2ccc3nnsc3c2)c1.
What is the InChIKey of 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is SAFRLZSLEJFSTI-VQTJNVASSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-22(10-15-7-8-21-23(11-15)31-28-27-21)20-13-19(20)16-4-3-5-17(12-16)24(30)26-14-18-6-1-2-9-25-18/h1-9,11-12,19-20H,10,13-14H2,(H,26,30)/t19-,20+/m0/s1.
What are the key properties of 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide?
3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 428.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 157247305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).