2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C20H17N5O2S — CID 1005238

IUPAC2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1
InChIInChI=1S/C20H17N5O2S/c1-12-8-17(25-27-12)24-18(26)11-28-20-15(9-21)19(13-4-3-7-22-10-13)14-5-2-6-16(14)23-20/h3-4,7-8,10H,2,5-6,11H2,1H3,(H,24,25,26)
InChIKeyXXLKVGMFWLLNDZ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.53
Rot. Bonds5

About 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 1005238) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID1005238
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1
InChIInChI=1S/C20H17N5O2S/c1-12-8-17(25-27-12)24-18(26)11-28-20-15(9-21)19(13-4-3-7-22-10-13)14-5-2-6-16(14)23-20/h3-4,7-8,10H,2,5-6,11H2,1H3,(H,24,25,26)
InChIKeyXXLKVGMFWLLNDZ-UHFFFAOYSA-N
XLogP3.53
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 1005238) is 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1.
What is the InChIKey of 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is XXLKVGMFWLLNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-12-8-17(25-27-12)24-18(26)11-28-20-15(9-21)19(13-4-3-7-22-10-13)14-5-2-6-16(14)23-20/h3-4,7-8,10H,2,5-6,11H2,1H3,(H,24,25,26).
What are the key properties of 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 391.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 1005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).