N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H29FN6O2S — CID 55393423

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1
InChIInChI=1S/C22H29FN6O2S/c1-16(2)22(3,15-24)25-19(30)14-32-21-27-26-20(17-4-6-18(23)7-5-17)29(21)9-8-28-10-12-31-13-11-28/h4-7,16H,8-14H2,1-3H3,(H,25,30)
InChIKeyKVPWPIJXTLQMDR-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.56
Rot. Bonds9

About N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55393423) has the molecular formula C22H29FN6O2S and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55393423
Molecular FormulaC22H29FN6O2S
Molecular Weight460.58 g/mol
Exact Mass460.21
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1
InChIInChI=1S/C22H29FN6O2S/c1-16(2)22(3,15-24)25-19(30)14-32-21-27-26-20(17-4-6-18(23)7-5-17)29(21)9-8-28-10-12-31-13-11-28/h4-7,16H,8-14H2,1-3H3,(H,25,30)
InChIKeyKVPWPIJXTLQMDR-UHFFFAOYSA-N
XLogP2.56
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8906303
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575102
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2615943
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146296
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146297
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 3634024
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
N-[2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 55393375
N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826292
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
4-[2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]ethyl]morpholine
CID 8906278

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55393423) is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KVPWPIJXTLQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2S/c1-16(2)22(3,15-24)25-19(30)14-32-21-27-26-20(17-4-6-18(23)7-5-17)29(21)9-8-28-10-12-31-13-11-28/h4-7,16H,8-14H2,1-3H3,(H,25,30).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55393423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).