2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide

C22H27N5O4S2 — CID 27917837

IUPAC2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1
InChIInChI=1S/C22H27N5O4S2/c1-2-10-23-20(28)16-32-22-25-24-21(27(22)18-7-3-4-8-18)17-6-5-9-19(15-17)33(29,30)26-11-13-31-14-12-26/h1,5-6,9,15,18H,3-4,7-8,10-14,16H2,(H,23,28)
InChIKeyJDFJESYWMFKPBS-UHFFFAOYSA-N
MW489.62 g/mol
LogP1.92
Rot. Bonds8

About 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide

2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide (PubChem CID 27917837) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
PubChem CID27917837
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1
InChIInChI=1S/C22H27N5O4S2/c1-2-10-23-20(28)16-32-22-25-24-21(27(22)18-7-3-4-8-18)17-6-5-9-19(15-17)33(29,30)26-11-13-31-14-12-26/h1,5-6,9,15,18H,3-4,7-8,10-14,16H2,(H,23,28)
InChIKeyJDFJESYWMFKPBS-UHFFFAOYSA-N
XLogP1.92
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 98407372
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4830324
(2S)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167216
(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167215
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 4306165
(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 98418007
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40753676
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8631279
N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 99686561
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide (CID 27917837) is 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1.
What is the InChIKey of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
The InChIKey is JDFJESYWMFKPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-2-10-23-20(28)16-32-22-25-24-21(27(22)18-7-3-4-8-18)17-6-5-9-19(15-17)33(29,30)26-11-13-31-14-12-26/h1,5-6,9,15,18H,3-4,7-8,10-14,16H2,(H,23,28).
What are the key properties of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide?
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 489.62 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 27917837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).