2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

C23H31N5O2S2 — CID 43866772

IUPAC2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1nnc(C(C)Oc2ccccc2C(C)C)n1C(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C23H31N5O2S2/c1-7-19(21(29)25-22-24-12-13-31-22)32-23-27-26-20(28(23)15(4)5)16(6)30-18-11-9-8-10-17(18)14(2)3/h8-16,19H,7H2,1-6H3,(H,24,25,29)
InChIKeyKFQHUXJBTKUSCE-UHFFFAOYSA-N
MW473.67 g/mol
LogP6.09
Rot. Bonds10

About 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 43866772) has the molecular formula C23H31N5O2S2 and a molecular weight of 473.67 g/mol. Its IUPAC name is 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID43866772
Molecular FormulaC23H31N5O2S2
Molecular Weight473.67 g/mol
Exact Mass473.19
IUPAC Name2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1nnc(C(C)Oc2ccccc2C(C)C)n1C(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C23H31N5O2S2/c1-7-19(21(29)25-22-24-12-13-31-22)32-23-27-26-20(28(23)15(4)5)16(6)30-18-11-9-8-10-17(18)14(2)3/h8-16,19H,7H2,1-6H3,(H,24,25,29)
InChIKeyKFQHUXJBTKUSCE-UHFFFAOYSA-N
XLogP6.09
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide with MolForge

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Related Compounds

2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 43869011
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 43869921
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43866817
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 43868465
2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 43866836
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 43869377
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 2952050
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43869720
N-(4-propan-2-ylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866875
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19638709
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 23914436
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866871

Frequently Asked Questions

What is the IUPAC name of 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (CID 43866772) is 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is CCC(Sc1nnc(C(C)Oc2ccccc2C(C)C)n1C(C)C)C(=O)Nc1nccs1.
What is the InChIKey of 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is KFQHUXJBTKUSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S2/c1-7-19(21(29)25-22-24-12-13-31-22)32-23-27-26-20(28(23)15(4)5)16(6)30-18-11-9-8-10-17(18)14(2)3/h8-16,19H,7H2,1-6H3,(H,24,25,29).
What are the key properties of 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 473.67 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 43866772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).