N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H30ClN5O4S — CID 24601745

IUPACN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(N2CCOCC2)n1CC1CCCO1
InChIInChI=1S/C22H30ClN5O4S/c1-26(8-14-32-18-6-4-17(23)5-7-18)20(29)16-33-22-25-24-21(27-9-12-30-13-10-27)28(22)15-19-3-2-11-31-19/h4-7,19H,2-3,8-16H2,1H3
InChIKeyHPLUMNDQGAEQLL-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.58
Rot. Bonds10

About N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24601745) has the molecular formula C22H30ClN5O4S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24601745
Molecular FormulaC22H30ClN5O4S
Molecular Weight496.03 g/mol
Exact Mass495.17
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(N2CCOCC2)n1CC1CCCO1
InChIInChI=1S/C22H30ClN5O4S/c1-26(8-14-32-18-6-4-17(23)5-7-18)20(29)16-33-22-25-24-21(27-9-12-30-13-10-27)28(22)15-19-3-2-11-31-19/h4-7,19H,2-3,8-16H2,1H3
InChIKeyHPLUMNDQGAEQLL-UHFFFAOYSA-N
XLogP2.58
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42921013
N-(4-ethoxyphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16585674
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
CID 42152697
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591414
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24613734
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 166199276
N-(2-fluoro-4-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16585632
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7857050
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 16585592
N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 95737453
4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 42934871
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24601742

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24601745) is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(N2CCOCC2)n1CC1CCCO1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HPLUMNDQGAEQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4S/c1-26(8-14-32-18-6-4-17(23)5-7-18)20(29)16-33-22-25-24-21(27-9-12-30-13-10-27)28(22)15-19-3-2-11-31-19/h4-7,19H,2-3,8-16H2,1H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 496.03 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24601745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).