N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C21H27N5O2S — CID 2954691

IUPACN-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C21H27N5O2S/c1-3-12-26-18(13-22-20(28)17-11-7-4-8-15(17)2)24-25-21(26)29-14-19(27)23-16-9-5-6-10-16/h3-4,7-8,11,16H,1,5-6,9-10,12-14H2,2H3,(H,22,28)(H,23,27)
InChIKeyQDVCZXFFVITTDZ-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.85
Rot. Bonds9

About N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 2954691) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID2954691
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C21H27N5O2S/c1-3-12-26-18(13-22-20(28)17-11-7-4-8-15(17)2)24-25-21(26)29-14-19(27)23-16-9-5-6-10-16/h3-4,7-8,11,16H,1,5-6,9-10,12-14H2,2H3,(H,22,28)(H,23,27)
InChIKeyQDVCZXFFVITTDZ-UHFFFAOYSA-N
XLogP2.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide with MolForge

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Related Compounds

Triazole 1c
CID 121237836
N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
CID 9360307
2-fluoro-N-{2-[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 3164643
N-[1-(1-Cyclopentyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-2-methyl-benzamide
CID 1445102
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
N-({5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide
CID 4148392
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 4316236
N-[1-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6459481
N-[1-(5-Cyclopentylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-2-fluoro-benzamide
CID 6495947

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 2954691) is N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCC1.
What is the InChIKey of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is QDVCZXFFVITTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-3-12-26-18(13-22-20(28)17-11-7-4-8-15(17)2)24-25-21(26)29-14-19(27)23-16-9-5-6-10-16/h3-4,7-8,11,16H,1,5-6,9-10,12-14H2,2H3,(H,22,28)(H,23,27).
What are the key properties of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 413.55 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 2954691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).