N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C19H27N5O4S2 — CID 24553182

IUPACN-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H27N5O4S2/c1-2-5-17-21-22-19(29)24(17)13-18(25)20-12-15-6-3-4-7-16(15)14-30(26,27)23-8-10-28-11-9-23/h3-4,6-7H,2,5,8-14H2,1H3,(H,20,25)(H,22,29)
InChIKeyNDRZJDJAERIBRG-UHFFFAOYSA-N
MW453.59 g/mol
LogP1.37
Rot. Bonds9

About N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 24553182) has the molecular formula C19H27N5O4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID24553182
Molecular FormulaC19H27N5O4S2
Molecular Weight453.59 g/mol
Exact Mass453.15
IUPAC NameN-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H27N5O4S2/c1-2-5-17-21-22-19(29)24(17)13-18(25)20-12-15-6-3-4-7-16(15)14-30(26,27)23-8-10-28-11-9-23/h3-4,6-7H,2,5,8-14H2,1H3,(H,20,25)(H,22,29)
InChIKeyNDRZJDJAERIBRG-UHFFFAOYSA-N
XLogP1.37
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]acetamide;hydrochloride
CID 119697573
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 43043697
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
3-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-phenylbutanamide
CID 60596872
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 24541772
2-methyl-3-(methylamino)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119697580
N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55789159
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 24551901
N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 47058899
N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119697590

Frequently Asked Questions

What is the IUPAC name of N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 24553182) is N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is NDRZJDJAERIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S2/c1-2-5-17-21-22-19(29)24(17)13-18(25)20-12-15-6-3-4-7-16(15)14-30(26,27)23-8-10-28-11-9-23/h3-4,6-7H,2,5,8-14H2,1H3,(H,20,25)(H,22,29).
What are the key properties of N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 453.59 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 24553182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).