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

C18H25N5O5S2 — CID 3660279

IUPACN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O
InChIInChI=1S/C18H25N5O5S2/c1-3-6-23-17(25)20-21-18(23)29-12-16(24)19-14-5-4-13(2)15(11-14)30(26,27)22-7-9-28-10-8-22/h4-5,11H,3,6-10,12H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyYZZSUSBKKYWUPV-UHFFFAOYSA-N
MW455.56 g/mol
LogP1.04
Rot. Bonds8

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

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3660279) has the molecular formula C18H25N5O5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3660279
Molecular FormulaC18H25N5O5S2
Molecular Weight455.56 g/mol
Exact Mass455.13
IUPAC NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O
InChIInChI=1S/C18H25N5O5S2/c1-3-6-23-17(25)20-21-18(23)29-12-16(24)19-14-5-4-13(2)15(11-14)30(26,27)22-7-9-28-10-8-22/h4-5,11H,3,6-10,12H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyYZZSUSBKKYWUPV-UHFFFAOYSA-N
XLogP1.04
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3660279) is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O.
What is the InChIKey of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YZZSUSBKKYWUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5S2/c1-3-6-23-17(25)20-21-18(23)29-12-16(24)19-14-5-4-13(2)15(11-14)30(26,27)22-7-9-28-10-8-22/h4-5,11H,3,6-10,12H2,1-2H3,(H,19,24)(H,20,25).
What are the key properties of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3660279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).