3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C21H37N7O3S — CID 43047296

IUPAC3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)CNC(=O)CN1CCN(Cn2nc(CCC(N)=O)n(CC3CCCO3)c2=S)CC1
InChIInChI=1S/C21H37N7O3S/c1-16(2)12-23-20(30)14-25-7-9-26(10-8-25)15-28-21(32)27(13-17-4-3-11-31-17)19(24-28)6-5-18(22)29/h16-17H,3-15H2,1-2H3,(H2,22,29)(H,23,30)
InChIKeyCVCZYTPBLKVHBJ-UHFFFAOYSA-N
MW467.64 g/mol
LogP0.36
Rot. Bonds11

About 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 43047296) has the molecular formula C21H37N7O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID43047296
Molecular FormulaC21H37N7O3S
Molecular Weight467.64 g/mol
Exact Mass467.27
IUPAC Name3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)CNC(=O)CN1CCN(Cn2nc(CCC(N)=O)n(CC3CCCO3)c2=S)CC1
InChIInChI=1S/C21H37N7O3S/c1-16(2)12-23-20(30)14-25-7-9-26(10-8-25)15-28-21(32)27(13-17-4-3-11-31-17)19(24-28)6-5-18(22)29/h16-17H,3-15H2,1-2H3,(H2,22,29)(H,23,30)
InChIKeyCVCZYTPBLKVHBJ-UHFFFAOYSA-N
XLogP0.36
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide
CID 46443649
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046071
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18286462
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 55541524
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 18274701
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9183945
4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2480344
2-(4-hydroxypiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 27070171

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 43047296) is 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)CNC(=O)CN1CCN(Cn2nc(CCC(N)=O)n(CC3CCCO3)c2=S)CC1.
What is the InChIKey of 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is CVCZYTPBLKVHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O3S/c1-16(2)12-23-20(30)14-25-7-9-26(10-8-25)15-28-21(32)27(13-17-4-3-11-31-17)19(24-28)6-5-18(22)29/h16-17H,3-15H2,1-2H3,(H2,22,29)(H,23,30).
What are the key properties of 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 467.64 g/mol, XLogP of 0.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43047296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).