N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H25N3O2S3 — CID 31864042

IUPACN-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(SCc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C22H25N3O2S3/c1-4-27-19-8-6-5-7-18(19)23-20(26)14-29-22-25-24-21(30-22)28-13-16-9-11-17(12-10-16)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)
InChIKeyUEJYGBIGHKGDPW-UHFFFAOYSA-N
MW459.66 g/mol
LogP6.08
Rot. Bonds10

About N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 31864042) has the molecular formula C22H25N3O2S3 and a molecular weight of 459.66 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID31864042
Molecular FormulaC22H25N3O2S3
Molecular Weight459.66 g/mol
Exact Mass459.11
IUPAC NameN-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(SCc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C22H25N3O2S3/c1-4-27-19-8-6-5-7-18(19)23-20(26)14-29-22-25-24-21(30-22)28-13-16-9-11-17(12-10-16)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)
InChIKeyUEJYGBIGHKGDPW-UHFFFAOYSA-N
XLogP6.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46622727
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303156
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7385367
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2661368
N-(2-ethoxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3370922
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448566
N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7847713
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
N-(2-ethoxyphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 723516
2-(2-chlorophenyl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 2337984
N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 16542559
N-(2-ethoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 31864042) is N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSc1nnc(SCc2ccc(C(C)C)cc2)s1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UEJYGBIGHKGDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S3/c1-4-27-19-8-6-5-7-18(19)23-20(26)14-29-22-25-24-21(30-22)28-13-16-9-11-17(12-10-16)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 459.66 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 31864042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).