N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H24N4OS2 — CID 23855952

IUPACN-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(Nc2ccc(C(C)C)cc2)s1)c1ccccc1
InChIInChI=1S/C21H24N4OS2/c1-4-25(18-8-6-5-7-9-18)19(26)14-27-21-24-23-20(28-21)22-17-12-10-16(11-13-17)15(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23)
InChIKeyWJLRZWPCSXHROT-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.55
Rot. Bonds8

About N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23855952) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID23855952
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC NameN-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(Nc2ccc(C(C)C)cc2)s1)c1ccccc1
InChIInChI=1S/C21H24N4OS2/c1-4-25(18-8-6-5-7-9-18)19(26)14-27-21-24-23-20(28-21)22-17-12-10-16(11-13-17)15(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23)
InChIKeyWJLRZWPCSXHROT-UHFFFAOYSA-N
XLogP5.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23932987
N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7891270
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-bis[(2R)-butan-2-yl]acetamide
CID 8848834
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345573
N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 8911488
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
N-benzyl-N-ethyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874060
3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4797724
N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30084938
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911504
2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-ethylamino]-N-ethylacetamide
CID 8848837

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23855952) is N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(Nc2ccc(C(C)C)cc2)s1)c1ccccc1.
What is the InChIKey of N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WJLRZWPCSXHROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-4-25(18-8-6-5-7-9-18)19(26)14-27-21-24-23-20(28-21)22-17-12-10-16(11-13-17)15(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23855952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).