N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide

C21H25N3O2S — CID 5155379

IUPACN-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
SMILESCCCCOc1ccc(NC(=O)CSc2nc(C(C)C)ccc2C#N)cc1
InChIInChI=1S/C21H25N3O2S/c1-4-5-12-26-18-9-7-17(8-10-18)23-20(25)14-27-21-16(13-22)6-11-19(24-21)15(2)3/h6-11,15H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyLBKUUSPYZUFVOC-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.99
Rot. Bonds9

About N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide

N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 5155379) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
PubChem CID5155379
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
SMILESCCCCOc1ccc(NC(=O)CSc2nc(C(C)C)ccc2C#N)cc1
InChIInChI=1S/C21H25N3O2S/c1-4-5-12-26-18-9-7-17(8-10-18)23-20(25)14-27-21-16(13-22)6-11-19(24-21)15(2)3/h6-11,15H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyLBKUUSPYZUFVOC-UHFFFAOYSA-N
XLogP4.99
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.99
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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Related Compounds

2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 848027
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 25043254
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294593
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295663
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554
3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 23746060
N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
CID 3949170
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 689230
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide
CID 1230672
2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25048885

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide (CID 5155379) is N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide is CCCCOc1ccc(NC(=O)CSc2nc(C(C)C)ccc2C#N)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is LBKUUSPYZUFVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-5-12-26-18-9-7-17(8-10-18)23-20(25)14-27-21-16(13-22)6-11-19(24-21)15(2)3/h6-11,15H,4-5,12,14H2,1-3H3,(H,23,25).
What are the key properties of N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide?
N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 383.52 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 5155379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).