4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H27N5O4S — CID 66521796

IUPAC4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C21H27N5O4S/c1-3-10-26-18(8-9-22-20(28)16-4-6-17(29-2)7-5-16)23-24-21(26)31-15-19(27)25-11-13-30-14-12-25/h3-7H,1,8-15H2,2H3,(H,22,28)
InChIKeyNMTKOOBGSKMJDG-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.40
Rot. Bonds10

About 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 66521796) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID66521796
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C21H27N5O4S/c1-3-10-26-18(8-9-22-20(28)16-4-6-17(29-2)7-5-16)23-24-21(26)31-15-19(27)25-11-13-30-14-12-25/h3-7H,1,8-15H2,2H3,(H,22,28)
InChIKeyNMTKOOBGSKMJDG-UHFFFAOYSA-N
XLogP1.40
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2978660
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4033593
4-methoxy-N-[2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3574581
4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3532273
N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2212766
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 3288014
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 66521775
2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3454743
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239261
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 78763371
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126348803
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 66521796) is 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is NMTKOOBGSKMJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-10-26-18(8-9-22-20(28)16-4-6-17(29-2)7-5-16)23-24-21(26)31-15-19(27)25-11-13-30-14-12-25/h3-7H,1,8-15H2,2H3,(H,22,28).
What are the key properties of 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 445.55 g/mol, XLogP of 1.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 66521796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).