2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide

C22H31N5O3S — CID 30332851

IUPAC2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC2(N3CCOCC3)CCCCC2)cc1
InChIInChI=1S/C22H31N5O3S/c1-29-18-7-5-17(6-8-18)20-24-25-21(31)27(20)15-19(28)23-16-22(9-3-2-4-10-22)26-11-13-30-14-12-26/h5-8H,2-4,9-16H2,1H3,(H,23,28)(H,25,31)
InChIKeyNBKAFRDFSJTNIE-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.77
Rot. Bonds7

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

2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide (PubChem CID 30332851) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
PubChem CID30332851
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC2(N3CCOCC3)CCCCC2)cc1
InChIInChI=1S/C22H31N5O3S/c1-29-18-7-5-17(6-8-18)20-24-25-21(31)27(20)15-19(28)23-16-22(9-3-2-4-10-22)26-11-13-30-14-12-26/h5-8H,2-4,9-16H2,1H3,(H,23,28)(H,25,31)
InChIKeyNBKAFRDFSJTNIE-UHFFFAOYSA-N
XLogP2.77
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide (CID 30332851) is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC2(N3CCOCC3)CCCCC2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
The InChIKey is NBKAFRDFSJTNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-29-18-7-5-17(6-8-18)20-24-25-21(31)27(20)15-19(28)23-16-22(9-3-2-4-10-22)26-11-13-30-14-12-26/h5-8H,2-4,9-16H2,1H3,(H,23,28)(H,25,31).
What are the key properties of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide?
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 30332851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).