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

C18H25N5O5S2 — CID 22110309

IUPACN-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(SC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O
InChIInChI=1S/C18H25N5O5S2/c1-3-7-23-17(25)20-21-18(23)29-13(2)16(24)19-14-5-4-6-15(12-14)30(26,27)22-8-10-28-11-9-22/h4-6,12-13H,3,7-11H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyXRCURHYTVOMCDR-UHFFFAOYSA-N
MW455.56 g/mol
LogP1.12
Rot. Bonds8

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

N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 22110309) has the molecular formula C18H25N5O5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID22110309
Molecular FormulaC18H25N5O5S2
Molecular Weight455.56 g/mol
Exact Mass455.13
IUPAC NameN-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(SC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O
InChIInChI=1S/C18H25N5O5S2/c1-3-7-23-17(25)20-21-18(23)29-13(2)16(24)19-14-5-4-6-15(12-14)30(26,27)22-8-10-28-11-9-22/h4-6,12-13H,3,7-11H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyXRCURHYTVOMCDR-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 8627756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 22110309) is N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCn1c(SC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O.
What is the InChIKey of N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XRCURHYTVOMCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5S2/c1-3-7-23-17(25)20-21-18(23)29-13(2)16(24)19-14-5-4-6-15(12-14)30(26,27)22-8-10-28-11-9-22/h4-6,12-13H,3,7-11H2,1-2H3,(H,19,24)(H,20,25).
What are the key properties of N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 455.56 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 22110309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).