2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C22H31N5O2S — CID 43032173

IUPAC2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)Cn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C22H31N5O2S/c1-17(2)16-27-21(26-12-14-29-15-13-26)23-24-22(27)30-19(18-8-4-3-5-9-18)20(28)25-10-6-7-11-25/h3-5,8-9,17,19H,6-7,10-16H2,1-2H3
InChIKeyGZCHZMNRTJSPDF-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.23
Rot. Bonds7

About 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 43032173) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID43032173
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)Cn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C22H31N5O2S/c1-17(2)16-27-21(26-12-14-29-15-13-26)23-24-22(27)30-19(18-8-4-3-5-9-18)20(28)25-10-6-7-11-25/h3-5,8-9,17,19H,6-7,10-16H2,1-2H3
InChIKeyGZCHZMNRTJSPDF-UHFFFAOYSA-N
XLogP3.23
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(3-acetylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 55392718
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 24591423
1-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55392848
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
4-[4-(2-methylpropyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 74637277
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7703409
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 39967437
1-(3,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 60604515
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 24558469
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51210197
3-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35625641
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 43032173) is 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is CC(C)Cn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1N1CCOCC1.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GZCHZMNRTJSPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-17(2)16-27-21(26-12-14-29-15-13-26)23-24-22(27)30-19(18-8-4-3-5-9-18)20(28)25-10-6-7-11-25/h3-5,8-9,17,19H,6-7,10-16H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 429.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43032173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).