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

C21H23N3O2S — CID 3949170

IUPACN-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nc3c(cc2C#N)CCC3)c1
InChIInChI=1S/C21H23N3O2S/c1-2-3-10-26-18-8-5-7-17(12-18)23-20(25)14-27-21-16(13-22)11-15-6-4-9-19(15)24-21/h5,7-8,11-12H,2-4,6,9-10,14H2,1H3,(H,23,25)
InChIKeyBTQNHIWMDCSTFC-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.35
Rot. Bonds8

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

N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide (PubChem CID 3949170) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
PubChem CID3949170
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nc3c(cc2C#N)CCC3)c1
InChIInChI=1S/C21H23N3O2S/c1-2-3-10-26-18-8-5-7-17(12-18)23-20(25)14-27-21-16(13-22)11-15-6-4-9-19(15)24-21/h5,7-8,11-12H,2-4,6,9-10,14H2,1H3,(H,23,25)
InChIKeyBTQNHIWMDCSTFC-UHFFFAOYSA-N
XLogP4.35
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide (CID 3949170) is N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide is CCCCOc1cccc(NC(=O)CSc2nc3c(cc2C#N)CCC3)c1.
What is the InChIKey of N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
The InChIKey is BTQNHIWMDCSTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-3-10-26-18-8-5-7-17(12-18)23-20(25)14-27-21-16(13-22)11-15-6-4-9-19(15)24-21/h5,7-8,11-12H,2-4,6,9-10,14H2,1H3,(H,23,25).
What are the key properties of N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3949170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).