2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

C18H23N5O5S2 — CID 4039105

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H23N5O5S2/c1-12-2-3-13(10-15(12)30(26,27)22-6-8-28-9-7-22)19-16(24)11-29-18-21-20-17(25)23(18)14-4-5-14/h2-3,10,14H,4-9,11H2,1H3,(H,19,24)(H,20,25)
InChIKeyWGQSCPNCYWZDIK-UHFFFAOYSA-N
MW453.55 g/mol
LogP0.97
Rot. Bonds7

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 4039105) has the molecular formula C18H23N5O5S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID4039105
Molecular FormulaC18H23N5O5S2
Molecular Weight453.55 g/mol
Exact Mass453.11
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H23N5O5S2/c1-12-2-3-13(10-15(12)30(26,27)22-6-8-28-9-7-22)19-16(24)11-29-18-21-20-17(25)23(18)14-4-5-14/h2-3,10,14H,4-9,11H2,1H3,(H,19,24)(H,20,25)
InChIKeyWGQSCPNCYWZDIK-UHFFFAOYSA-N
XLogP0.97
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 4039105) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is WGQSCPNCYWZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S2/c1-12-2-3-13(10-15(12)30(26,27)22-6-8-28-9-7-22)19-16(24)11-29-18-21-20-17(25)23(18)14-4-5-14/h2-3,10,14H,4-9,11H2,1H3,(H,19,24)(H,20,25).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 453.55 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4039105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).