2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

C21H25N5O2S2 — CID 25344346

IUPAC2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NCCCN(C)c2ccccc2)s1
InChIInChI=1S/C21H25N5O2S2/c1-26(16-9-4-3-5-10-16)14-8-13-22-19(27)15-29-21-25-24-20(30-21)23-17-11-6-7-12-18(17)28-2/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyLWWCPKHUCULCDI-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.03
Rot. Bonds11

About 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 25344346) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
PubChem CID25344346
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NCCCN(C)c2ccccc2)s1
InChIInChI=1S/C21H25N5O2S2/c1-26(16-9-4-3-5-10-16)14-8-13-22-19(27)15-29-21-25-24-20(30-21)23-17-11-6-7-12-18(17)28-2/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyLWWCPKHUCULCDI-UHFFFAOYSA-N
XLogP4.03
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 55400881
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18201364
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 18777499
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4879699
N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7857462

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 25344346) is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The canonical SMILES for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)NCCCN(C)c2ccccc2)s1.
What is the InChIKey of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The InChIKey is LWWCPKHUCULCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-26(16-9-4-3-5-10-16)14-8-13-22-19(27)15-29-21-25-24-20(30-21)23-17-11-6-7-12-18(17)28-2/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 443.60 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 25344346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).